[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C35H44N6O2 — CID 170692499

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 170692499) has the molecular formula C35H44N6O2 and a molecular weight of 580.78 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 170692499
• Molecular Formula: C35H44N6O2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.35
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(CC5CCC(N)CC5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H44N6O2/c1-39-33-27(15-25(17-30(33)43-2)35(42)41-19-24-10-13-28(41)31(24)37)38-34(39)29-16-23-5-3-4-22(14-20-8-11-26(36)12-9-20)32(23)40(29)18-21-6-7-21/h3-5,15-17,20-21,24,26,28,31H,6-14,18-19,36-37H2,1-2H3/t20?,24-,26?,28-,31-/m1/s1
• InChIKey: AVQWBVCPVVGYMY-CMJAVEKMSA-N
• XLogP: 5.24
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 170692499) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(CC5CCC(N)CC5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is AVQWBVCPVVGYMY-CMJAVEKMSA-N. The full InChI is InChI=1S/C35H44N6O2/c1-39-33-27(15-25(17-30(33)43-2)35(42)41-19-24-10-13-28(41)31(24)37)38-34(39)29-16-23-5-3-4-22(14-20-8-11-26(36)12-9-20)32(23)40(29)18-21-6-7-21/h3-5,15-17,20-21,24,26,28,31H,6-14,18-19,36-37H2,1-2H3/t20?,24-,26?,28-,31-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 580.78 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 170692499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).