5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

C30H35ClN6O3 — CID 146173071

About 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 146173071) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
• PubChem CID: 146173071
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
• SMILES: Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3ccc(N(C)CCCO)nc3)c3ccccc32)CC1
• InChI: InChI=1S/C30H35ClN6O3/c1-20-25(16-22(31)17-32-20)29(39)34-23-10-8-21(9-11-23)19-36-26-6-3-4-7-27(26)37(30(36)40)24-12-13-28(33-18-24)35(2)14-5-15-38/h3-4,6-7,12-13,16-18,21,23,38H,5,8-11,14-15,19H2,1-2H3,(H,34,39)
• InChIKey: KOIGCXQAMZDGHJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 146173071) is 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3ccc(N(C)CCCO)nc3)c3ccccc32)CC1.

What is the InChIKey of 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?

The InChIKey is KOIGCXQAMZDGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-20-25(16-22(31)17-32-20)29(39)34-23-10-8-21(9-11-23)19-36-26-6-3-4-7-27(26)37(30(36)40)24-12-13-28(33-18-24)35(2)14-5-15-38/h3-4,6-7,12-13,16-18,21,23,38H,5,8-11,14-15,19H2,1-2H3,(H,34,39).

What are the key properties of 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide?

5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 563.10 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[[3-[6-[3-hydroxypropyl(methyl)amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 146173071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).