[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H36N6O3 — CID 166494075

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494075) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494075
• Molecular Formula: C34H36N6O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.28
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3c2)ccn1
• InChI: InChI=1S/C34H36N6O3/c1-38-32-25(12-24(15-29(32)42-2)34(41)40-18-23-8-9-26(40)31(23)35)37-33(38)28-14-22-7-6-20(21-10-11-36-30(16-21)43-3)13-27(22)39(28)17-19-4-5-19/h6-7,10-16,19,23,26,31H,4-5,8-9,17-18,35H2,1-3H3/t23?,26?,31-/m1/s1
• InChIKey: RWPGGKKFOLMMBN-RVRFFIBDSA-N
• XLogP: 5.25
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.25
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-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494075) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6[C@@H]7N)cc(OC)c5n4C)n(CC4CC4)c3c2)ccn1.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is RWPGGKKFOLMMBN-RVRFFIBDSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-38-32-25(12-24(15-29(32)42-2)34(41)40-18-23-8-9-26(40)31(23)35)37-33(38)28-14-22-7-6-20(21-10-11-36-30(16-21)43-3)13-27(22)39(28)17-19-4-5-19/h6-7,10-16,19,23,26,31H,4-5,8-9,17-18,35H2,1-3H3/t23?,26?,31-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 576.70 g/mol, XLogP of 5.25, 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-(2-methoxy-4-pyridinyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).