4-Quinolone-3-Carboxamide CB2 Ligand

Base Information

• Chemical Name: 4-Quinolone-3-Carboxamide CB2 Ligand
• CAS No.: 1314230-69-7
• Molecular Formula: C26H34N2O3
• Molecular Weight: 422.56
• DSSTox Substance ID: DTXSID501043048
• Pharos Ligand ID: FS241WFC9DJY
• ChEMBL ID: CHEMBL1814458
• Mol file: 1314230-69-7.mol

Synonyms:4-Quinolone-3-Carboxamide CB2 Ligand;1314230-69-7;CHEMBL1814458;N-(1-adamantyl)-8-methoxy-4-oxo-1-pentylquinoline-3-carboxamide;SCHEMBL17416219;CHEBI:190099;YGNQQLUXHGNAEG-UHFFFAOYSA-N;DTXSID501043048;BDBM50350151;PD019707;N-(Adamantan-1-yl)-8-methoxy-4-oxo-1-pentyl-1,4-dihydro-3-quinolinecarboxamide

Chemical Property of 4-Quinolone-3-Carboxamide CB2 Ligand

Chemical Property:

• PSA: 60.33000
• LogP: 5.28980
• Solubility.: ≤30mg/ml in ethanol;3mg/ml in DMSO;3mg/ml in dimethyl formamide
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 422.25694295
• Heavy Atom Count: 31
• Complexity: 704

Purity/Quality:

≥98% ^*data from raw suppliers

4-Quinolone-3-Carboxamide CB2 Ligand ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCN1C=C(C(=O)C2=C1C(=CC=C2)OC)C(=O)NC34CC5CC(C3)CC(C5)C4

Technology Process of 4-Quinolone-3-Carboxamide CB2 Ligand

There total 5 articles about 4-Quinolone-3-Carboxamide CB2 Ligand 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: 64.0%

amyl iodide (628-17-1) + N-(adamantan-1-yl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide (1314230-81-3) → 1,4-dihydro-8-methoxy-4-oxo-1-pentyl-N-tricyclo[3.3.1.13,7]dec-1-yl-3-quinolinecarboxamide (1314230-69-7)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 100 ℃; for 4h; Inert atmosphere;

DOI:10.1021/jm200476p

Reference yield:

2-[(2-methoxyphenylamino)-methylene]-malonic acid diethyl ester (104007-09-2) → 1,4-dihydro-8-methoxy-4-oxo-1-pentyl-N-tricyclo[3.3.1.13,7]dec-1-yl-3-quinolinecarboxamide (1314230-69-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: diphenylether / 2 h / Reflux; Inert atmosphere

2.1: sodium hydroxide / water / 3 h / Reflux

3.1: benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere

3.2: 4 h / 20 °C / Inert atmosphere

4.1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 °C / Inert atmosphere

With potassium carbonate; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; sodium hydroxide; In diphenylether; water; N,N-dimethyl-formamide;

DOI:10.1021/jm200476p

Reference yield:

2-methoxy-phenylamine (90-04-0) → 1,4-dihydro-8-methoxy-4-oxo-1-pentyl-N-tricyclo[3.3.1.13,7]dec-1-yl-3-quinolinecarboxamide (1314230-69-7)

Guidance literature:

Multi-step reaction with 5 steps

1.1: 2 h / 120 °C / Inert atmosphere

2.1: diphenylether / 2 h / Reflux; Inert atmosphere

3.1: sodium hydroxide / water / 3 h / Reflux

4.1: benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.5 h / 20 °C / Inert atmosphere

4.2: 4 h / 20 °C / Inert atmosphere

5.1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 100 °C / Inert atmosphere

With potassium carbonate; benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; sodium hydroxide; In diphenylether; water; N,N-dimethyl-formamide; 1.1: Gould Jacobs reaction;

DOI:10.1021/jm200476p

upstream raw materials:

amyl iodide

N-(adamantan-1-yl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxamide

2-[(2-methoxyphenylamino)-methylene]-malonic acid diethyl ester

2-methoxy-phenylamine

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