[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C34H36N6O2 — CID 167259208

About [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167259208) has the molecular formula C34H36N6O2 and a molecular weight of 560.70 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 167259208
• Molecular Formula: C34H36N6O2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.29
• IUPAC Name: [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4cccc(Nc5ccccn5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H36N6O2/c1-20-23-12-13-27(20)40(19-23)34(41)24-15-26-32(29(17-24)42-3)38(2)33(37-26)28-16-22-7-6-8-25(36-30-9-4-5-14-35-30)31(22)39(28)18-21-10-11-21/h4-9,14-17,20-21,23,27H,10-13,18-19H2,1-3H3,(H,35,36)/t20-,23?,27?/m1/s1
• InChIKey: ZYBJYFSDCRBQMQ-ZDCWCPCNSA-N
• XLogP: 6.62
• TPSA: 77.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 167259208) is [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

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

The canonical SMILES for [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3C)cc2nc(-c3cc4cccc(Nc5ccccn5)c4n3CC3CC3)n(C)c12.

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

The InChIKey is ZYBJYFSDCRBQMQ-ZDCWCPCNSA-N. The full InChI is InChI=1S/C34H36N6O2/c1-20-23-12-13-27(20)40(19-23)34(41)24-15-26-32(29(17-24)42-3)38(2)33(37-26)28-16-22-7-6-8-25(36-30-9-4-5-14-35-30)31(22)39(28)18-21-10-11-21/h4-9,14-17,20-21,23,27H,10-13,18-19H2,1-3H3,(H,35,36)/t20-,23?,27?/m1/s1.

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

[2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 560.70 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-7-(pyridin-2-ylamino)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 167259208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).