2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C42H41ClN4O3 — CID 5276067

About 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276067) has the molecular formula C42H41ClN4O3 and a molecular weight of 685.27 g/mol. Its IUPAC name is 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• PubChem CID: 5276067
• Molecular Formula: C42H41ClN4O3
• Molecular Weight: 685.27 g/mol
• Exact Mass: 684.29
• IUPAC Name: 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OCCCN5CCCC5)ccc4-c4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1
• InChI: InChI=1S/C42H41ClN4O3/c43-32-14-9-28(10-15-32)35-17-16-34(50-24-6-23-46-21-4-5-22-46)27-36(35)38-19-11-29-25-30(12-18-37(29)44-38)41-45-39-26-31(42(48)49)13-20-40(39)47(41)33-7-2-1-3-8-33/h9-20,25-27,33H,1-8,21-24H2,(H,48,49)
• InChIKey: BBJFPPYXWHVRNS-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.27
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276067) is 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OCCCN5CCCC5)ccc4-c4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1.

What is the InChIKey of 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

The InChIKey is BBJFPPYXWHVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClN4O3/c43-32-14-9-28(10-15-32)35-17-16-34(50-24-6-23-46-21-4-5-22-46)27-36(35)38-19-11-29-25-30(12-18-37(29)44-38)41-45-39-26-31(42(48)49)13-20-40(39)47(41)33-7-2-1-3-8-33/h9-20,25-27,33H,1-8,21-24H2,(H,48,49).

What are the key properties of 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?

2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 685.27 g/mol, XLogP of 10.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).