5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

C30H29ClN6O2 — CID 146172751

About 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide

5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (PubChem CID 146172751) has the molecular formula C30H29ClN6O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
• PubChem CID: 146172751
• Molecular Formula: C30H29ClN6O2
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.20
• IUPAC Name: 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide
• SMILES: Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3ccc(-n4ccnc4)cc3)c3ccccc32)CC1
• InChI: InChI=1S/C30H29ClN6O2/c1-20-26(16-22(31)17-33-20)29(38)34-23-8-6-21(7-9-23)18-36-27-4-2-3-5-28(27)37(30(36)39)25-12-10-24(11-13-25)35-15-14-32-19-35/h2-5,10-17,19,21,23H,6-9,18H2,1H3,(H,34,38)
• InChIKey: LCVZTVLHXWXABK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide (CID 146172751) is 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide.

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

The canonical SMILES for 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is Cc1ncc(Cl)cc1C(=O)NC1CCC(Cn2c(=O)n(-c3ccc(-n4ccnc4)cc3)c3ccccc32)CC1.

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

The InChIKey is LCVZTVLHXWXABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-20-26(16-22(31)17-33-20)29(38)34-23-8-6-21(7-9-23)18-36-27-4-2-3-5-28(27)37(30(36)39)25-12-10-24(11-13-25)35-15-14-32-19-35/h2-5,10-17,19,21,23H,6-9,18H2,1H3,(H,34,38).

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

5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide has a molecular weight of 541.06 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[[3-(4-imidazol-1-ylphenyl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 146172751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).