Thiq

Base Information

• Chemical Name: Thiq
• CAS No.: 312637-48-2
• Molecular Formula: C₃₃H₄₁ClN₆O₂
• Molecular Weight: 589.181
• DSSTox Substance ID: DTXSID00953320
• Nikkaji Number: J2.037.902B
• Wikipedia: THIQ
• Wikidata: Q7670263
• Pharos Ligand ID: F887SB7GLTHL
• ChEMBL ID: CHEMBL339053
• Mol file: 312637-48-2.mol

Synonyms:THIQ;312637-48-2;CHEMBL339053;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-trazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide;(R)-N-((R)-1-(4-((1H-1,2,4-triazol-1-yl)methyl)-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;(3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidiny;(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;3-IsoquinolinecarboxaMide,N-[(1R)-1-[(4-chlorophenyl)Methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylMethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-,(3R)-;GTPL1338;SCHEMBL1920108;DTXSID00953320;HLCHESOMJVGDSJ-LOYHVIPDSA-N;1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide;1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide;BDBM50119368;AKOS024457391;HY-10624;LS-193654;CS-0002685;E73464;J-018327;Q7670263;(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide;(R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid {(R)-1-(4-chloro-benzyl)-2-[4-cyclohexyl-4-(3H-[1,2,4]triazol-1-ylmethyl)-piperidin-1-yl]-2-oxo-ethyl}-amide;1I8

Chemical Property of Thiq

Chemical Property:

• PKA: 13.82±0.20(Predicted)
• PSA: 92.15000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 5.22020
• Storage Temp.: Store at -20°C
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 588.2979523
• Heavy Atom Count: 42
• Complexity: 899

Purity/Quality:

99%, ^*data from raw suppliers

THIQ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C2(CCN(CC2)C(=O)C(CC3=CC=C(C=C3)Cl)NC(=O)C4CC5=CC=CC=C5CN4)CN6C=NC=N6
• Isomeric SMILES: C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6
• Uses: Melanocortin 4 receptors play important roles in the regulation of energy homeostasis, eating behavior and sexual functions (1). (3R)-N-[(1R)-1-[(4-Chlorophenyl)methyl]-2-[4-cyclohexyl-4-(1H-1,2,4-triazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide is a potent and selective melanocortin 4 receptor agonist (2,3). It inhibits parasympathetic preganglionic neurons in the brainstem and regulates sympathetic and parasympathetic preganglionic neurons.

Technology Process of Thiq

There total 45 articles about Thiq which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

(4-phenyl-piperidin-4-yl)-methanol (4220-08-0) → (R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(S)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide (312637-48-2)

Guidance literature:

Multi-step reaction with 9 steps

1: H₂; HCl / Rh/Al₂O₃ / methanol

2: Et₃N / methanol

3: Et₃N / CH₂Cl₂

4: dimethylformamide

5: HCl / CH₂Cl₂

6: EDC; HOBt; NMM / CH₂Cl₂

7: HCl / CH₂Cl₂

8: EDC; HOBt; NMM / CH₂Cl₂

9: HCl / CH₂Cl₂

With 4-methyl-morpholine; hydrogenchloride; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; Rh/Al₂O₃; In methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm025539h

Reference yield:

(4-phenyl-piperidin-4-yl)-methanol (4220-08-0) → (S)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(S)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide (312637-48-2)

Guidance literature:

Multi-step reaction with 9 steps

1: H₂; HCl / Rh/Al₂O₃ / methanol

2: Et₃N / methanol

3: Et₃N / CH₂Cl₂

4: dimethylformamide

5: HCl / CH₂Cl₂

6: EDC; HOBt; NMM / CH₂Cl₂

7: HCl / CH₂Cl₂

8: EDC; HOBt; NMM / CH₂Cl₂

9: HCl / CH₂Cl₂

With 4-methyl-morpholine; hydrogenchloride; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; Rh/Al₂O₃; In methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm025539h

Reference yield:

(4-phenyl-piperidin-4-yl)-methanol (4220-08-0) → (R)-1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid [(R)-1-(4-chloro-benzyl)-2-(4-cyclohexyl-4-[1,2,4]triazol-1-ylmethyl-piperidin-1-yl)-2-oxo-ethyl]-amide (312637-48-2)

Guidance literature:

Multi-step reaction with 9 steps

1: H₂; HCl / Rh/Al₂O₃ / methanol

2: Et₃N / methanol

3: Et₃N / CH₂Cl₂

4: dimethylformamide

5: HCl / CH₂Cl₂

6: EDC; HOBt; NMM / CH₂Cl₂

7: HCl / CH₂Cl₂

8: EDC; HOBt; NMM / CH₂Cl₂

9: HCl / CH₂Cl₂

With 4-methyl-morpholine; hydrogenchloride; hydrogen; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; Rh/Al₂O₃; In methanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1021/jm025539h

upstream raw materials:

(4-phenyl-piperidin-4-yl)-methanol

Normeperidine

N-(t-butyloxycarbonyl)-4-phenylpiperidine-4-carboxylic acid

(4-cyclohexylpiperidin-4-yl)-methanol

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