5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

C31H36N6O2 — CID 162677172

About 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 162677172) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
• PubChem CID: 162677172
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
• SMILES: O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCn2cnc3ccccc32)c1
• InChI: InChI=1S/C31H36N6O2/c38-30(33-15-9-18-36-16-7-8-17-36)25-20-24(21-32-22-25)26-10-1-2-11-27(26)31(39)34-14-5-6-19-37-23-35-28-12-3-4-13-29(28)37/h1-4,10-13,20-23H,5-9,14-19H2,(H,33,38)(H,34,39)
• InChIKey: OKWNLWSHCBCOFK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?

The IUPAC name of 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (CID 162677172) is 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?

The canonical SMILES for 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2C(=O)NCCCCn2cnc3ccccc32)c1.

What is the InChIKey of 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?

The InChIKey is OKWNLWSHCBCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c38-30(33-15-9-18-36-16-7-8-17-36)25-20-24(21-32-22-25)26-10-1-2-11-27(26)31(39)34-14-5-6-19-37-23-35-28-12-3-4-13-29(28)37/h1-4,10-13,20-23H,5-9,14-19H2,(H,33,38)(H,34,39).

What are the key properties of 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?

5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(benzimidazol-1-yl)butylcarbamoyl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 162677172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).