6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide

C33H40Cl2N6O2 — CID 123807816

About 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide

6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 123807816) has the molecular formula C33H40Cl2N6O2 and a molecular weight of 623.63 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 123807816
• Molecular Formula: C33H40Cl2N6O2
• Molecular Weight: 623.63 g/mol
• Exact Mass: 622.26
• IUPAC Name: 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C3(C)CCC3)c2Cl)nc2cc(C(=O)NC3CCCCC3)c(N3CC4CC4C3)cc21
• InChI: InChI=1S/C33H40Cl2N6O2/c1-33(11-6-12-33)31(43)36-16-19-9-10-24(34)29(28(19)35)39-32-38-25-14-23(30(42)37-22-7-4-3-5-8-22)26(15-27(25)40(32)2)41-17-20-13-21(20)18-41/h9-10,14-15,20-22H,3-8,11-13,16-18H2,1-2H3,(H,36,43)(H,37,42)(H,38,39)
• InChIKey: GLEPYBWPYHNZGY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 91.29 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	623.63
LogP ≤ 5	6.95
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)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide (CID 123807816) is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C3(C)CCC3)c2Cl)nc2cc(C(=O)NC3CCCCC3)c(N3CC4CC4C3)cc21.

What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?

The InChIKey is GLEPYBWPYHNZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N6O2/c1-33(11-6-12-33)31(43)36-16-19-9-10-24(34)29(28(19)35)39-32-38-25-14-23(30(42)37-22-7-4-3-5-8-22)26(15-27(25)40(32)2)41-17-20-13-21(20)18-41/h9-10,14-15,20-22H,3-8,11-13,16-18H2,1-2H3,(H,36,43)(H,37,42)(H,38,39).

What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?

6-(3-azabicyclo[3.1.0]hexan-3-yl)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 623.63 g/mol, XLogP of 6.95, 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)-N-cyclohexyl-2-[2,6-dichloro-3-[[(1-methylcyclobutanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 123807816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).