4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide

C31H38N6O3 — CID 142860856

About 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide

4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide (PubChem CID 142860856) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide
• PubChem CID: 142860856
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide
• SMILES: COC1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)CC4CCCC4)ccc32)C1
• InChI: InChI=1S/C31H38N6O3/c1-35(29(38)18-22-6-3-4-7-22)25-12-13-28-27(19-25)33-31(34-30(39)24-10-8-23(20-32)9-11-24)37(28)16-5-15-36-17-14-26(21-36)40-2/h8-13,19,22,26H,3-7,14-18,21H2,1-2H3,(H,33,34,39)
• InChIKey: AXJMRMXLMNFOOY-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 103.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide (CID 142860856) is 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide is COC1CCN(CCCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)CC4CCCC4)ccc32)C1.

What is the InChIKey of 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide?

The InChIKey is AXJMRMXLMNFOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-35(29(38)18-22-6-3-4-7-22)25-12-13-28-27(19-25)33-31(34-30(39)24-10-8-23(20-32)9-11-24)37(28)16-5-15-36-17-14-26(21-36)40-2/h8-13,19,22,26H,3-7,14-18,21H2,1-2H3,(H,33,34,39).

What are the key properties of 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide?

4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide has a molecular weight of 542.68 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(3-methoxypyrrolidin-1-yl)propyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 142860856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).