6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

C33H39Cl2N5O3 — CID 153241214

About 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (PubChem CID 153241214) has the molecular formula C33H39Cl2N5O3 and a molecular weight of 624.61 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
• PubChem CID: 153241214
• Molecular Formula: C33H39Cl2N5O3
• Molecular Weight: 624.61 g/mol
• Exact Mass: 623.24
• IUPAC Name: 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
• SMILES: CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C5(O)CC5)c4Cl)n(C)c3cc2N2CC3CC3C2)CC1
• InChI: InChI=1S/C33H39Cl2N5O3/c1-18-3-6-22(7-4-18)37-31(41)24-12-26-28(14-27(24)40-16-20-11-21(20)17-40)39(2)29(38-26)13-23-25(34)8-5-19(30(23)35)15-36-32(42)33(43)9-10-33/h5,8,12,14,18,20-22,43H,3-4,6-7,9-11,13,15-17H2,1-2H3,(H,36,42)(H,37,41)
• InChIKey: WRMDUCXJZOTHPT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (CID 153241214) is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is CC1CCC(NC(=O)c2cc3nc(Cc4c(Cl)ccc(CNC(=O)C5(O)CC5)c4Cl)n(C)c3cc2N2CC3CC3C2)CC1.

What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

The InChIKey is WRMDUCXJZOTHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39Cl2N5O3/c1-18-3-6-22(7-4-18)37-31(41)24-12-26-28(14-27(24)40-16-20-11-21(20)17-40)39(2)29(38-26)13-23-25(34)8-5-19(30(23)35)15-36-32(42)33(43)9-10-33/h5,8,12,14,18,20-22,43H,3-4,6-7,9-11,13,15-17H2,1-2H3,(H,36,42)(H,37,41).

What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide has a molecular weight of 624.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 153241214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).