T23Eex7P4N

Base Information

• Chemical Name: T23Eex7P4N
• CAS No.: 229646-76-8
• Molecular Formula: C26H27ClN4O5S
• UNII: T23EEX7P4N
• Nikkaji Number: J1.788.760B
• Mol file: 229646-76-8.mol

Synonyms:M55551

Chemical Property of T23Eex7P4N

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 542.1390688
• Heavy Atom Count: 37
• Complexity: 932

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CCC1CN2C(CN(CC2=O)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C(=O)O)C5=CC=NC=C5
• Isomeric SMILES: C1CN(CCC1CN2[C@H](CN(CC2=O)S(=O)(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C(=O)O)C5=CC=NC=C5

Technology Process of T23Eex7P4N

There total 27 articles about T23Eex7P4N 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: 53.0%

4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester (229646-51-9) → 4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid (229646-52-0,229646-76-8)

Guidance literature:

With sodium hydroxide; In methanol; at 40 ℃; for 0.5h;

DOI:10.1248/cpb.50.1187

Reference yield:

4-hydroxymethyl-1-(pyridin-4-yl)piperidine (130658-67-2) → (R)-4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarbocylic acid (229646-76-8)

Guidance literature:

Multi-step reaction with 7 steps

1.1: DMSO; (COCl)2; NEt₃ / CH₂Cl₂ / -78 - 20 °C

2.1: AcOH / CH₂Cl₂ / 0.5 h / 20 °C

2.2: NaBH(OAc)3 / CH₂Cl₂ / 20 °C

3.1: Et₃B; Et₃N / CH₂Cl₂; tetrahydrofuran / 6 h / -78 - 20 °C

4.1: aq. HCl / ethanol / 2 h / 20 °C

5.1: Et₃N / dimethylformamide / 3 h / 20 °C

6.1: Et₃N / CH₂Cl₂ / 20 °C

7.1: 1 N aq. HCl / 12 h / Heating

With hydrogenchloride; oxalyl dichloride; triethyl borane; acetic acid; dimethyl sulfoxide; triethylamine; In tetrahydrofuran; ethanol; dichloromethane; N,N-dimethyl-formamide; 1.1: Swern oxidation;

DOI:10.1248/cpb.50.1187

Reference yield:

1-(4-pyridinyl)-4-piperidinecarboxaldehyde (229647-08-9) → (R)-4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarbocylic acid (229646-76-8)

Guidance literature:

Multi-step reaction with 6 steps

1.1: AcOH / CH₂Cl₂ / 0.5 h / 20 °C

1.2: NaBH(OAc)3 / CH₂Cl₂ / 20 °C

2.1: Et₃B; Et₃N / CH₂Cl₂; tetrahydrofuran / 6 h / -78 - 20 °C

3.1: aq. HCl / ethanol / 2 h / 20 °C

4.1: Et₃N / dimethylformamide / 3 h / 20 °C

5.1: Et₃N / CH₂Cl₂ / 20 °C

6.1: 1 N aq. HCl / 12 h / Heating

With hydrogenchloride; triethyl borane; acetic acid; triethylamine; In tetrahydrofuran; ethanol; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1248/cpb.50.1187

upstream raw materials:

4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester

4-hydroxymethyl-1-(pyridin-4-yl)piperidine

1-(4-pyridinyl)-4-piperidinecarboxaldehyde

6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester