1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C42H42N4O3 — CID 5276050

About 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276050) has the molecular formula C42H42N4O3 and a molecular weight of 650.82 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 5276050
• Molecular Formula: C42H42N4O3
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.33
• IUPAC Name: 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OCCCN5CCCC5)ccc4-c4ccccc4)ccc3c1)n2C1CCCCC1
• InChI: InChI=1S/C42H42N4O3/c47-42(48)32-16-21-40-39(27-32)44-41(46(40)33-12-5-2-6-13-33)31-15-19-37-30(26-31)14-20-38(43-37)36-28-34(49-25-9-24-45-22-7-8-23-45)17-18-35(36)29-10-3-1-4-11-29/h1,3-4,10-11,14-21,26-28,33H,2,5-9,12-13,22-25H2,(H,47,48)
• InChIKey: SATRBIYGMBJKBQ-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	9.65
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 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276050) is 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(OCCCN5CCCC5)ccc4-c4ccccc4)ccc3c1)n2C1CCCCC1.

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

The InChIKey is SATRBIYGMBJKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N4O3/c47-42(48)32-16-21-40-39(27-32)44-41(46(40)33-12-5-2-6-13-33)31-15-19-37-30(26-31)14-20-38(43-37)36-28-34(49-25-9-24-45-22-7-8-23-45)17-18-35(36)29-10-3-1-4-11-29/h1,3-4,10-11,14-21,26-28,33H,2,5-9,12-13,22-25H2,(H,47,48).

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

1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 650.82 g/mol, XLogP of 9.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-[2-phenyl-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).