[2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C34H41N5O3 — CID 167257219

About [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167257219) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 167257219
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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(-c3cc4ccc(CC5CCCCO5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H41N5O3/c1-20-23-10-12-28(20)39(19-23)34(40)24-14-27-31(30(16-24)41-3)37(2)33(36-27)29-15-22-9-11-25(17-26-6-4-5-13-42-26)35-32(22)38(29)18-21-7-8-21/h9,11,14-16,20-21,23,26,28H,4-8,10,12-13,17-19H2,1-3H3/t20-,23?,26?,28?/m1/s1
• InChIKey: WXFPNGPQXRLAAF-VZCFQIERSA-N
• XLogP: 5.99
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 167257219) is [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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(-c3cc4ccc(CC5CCCCO5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is WXFPNGPQXRLAAF-VZCFQIERSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-20-23-10-12-28(20)39(19-23)34(40)24-14-27-31(30(16-24)41-3)37(2)33(36-27)29-15-22-9-11-25(17-26-6-4-5-13-42-26)35-32(22)38(29)18-21-7-8-21/h9,11,14-16,20-21,23,26,28H,4-8,10,12-13,17-19H2,1-3H3/t20-,23?,26?,28?/m1/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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 567.73 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(oxan-2-ylmethyl)pyrrolo[2,3-b]pyridin-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 167257219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).