[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C36H39N7O2 — CID 166494585

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494585) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494585
• Molecular Formula: C36H39N7O2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.32
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(N5CC(c6cccnc6)C5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H39N7O2/c1-40-34-28(12-25(14-32(34)45-2)36(44)43-20-24-8-10-29(43)33(24)37)39-35(40)31-13-22-7-9-27(15-30(22)42(31)17-21-5-6-21)41-18-26(19-41)23-4-3-11-38-16-23/h3-4,7,9,11-16,21,24,26,29,33H,5-6,8,10,17-20,37H2,1-2H3/t24?,29?,33-/m1/s1
• InChIKey: DEGUHJWDRABJRD-ZHFHXLPRSA-N
• XLogP: 5.17
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494585) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(N5CC(c6cccnc6)C5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is DEGUHJWDRABJRD-ZHFHXLPRSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-40-34-28(12-25(14-32(34)45-2)36(44)43-20-24-8-10-29(43)33(24)37)39-35(40)31-13-22-7-9-27(15-30(22)42(31)17-21-5-6-21)41-18-26(19-41)23-4-3-11-38-16-23/h3-4,7,9,11-16,21,24,26,29,33H,5-6,8,10,17-20,37H2,1-2H3/t24?,29?,33-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 601.76 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-pyridin-3-ylazetidin-1-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).