[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone

C34H36N6O3 — CID 167257209

About [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone

[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 167257209) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone
• PubChem CID: 167257209
• Molecular Formula: C34H36N6O3
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.28
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3N[C@H]3C2C)cc2nc(-c3cc4ccc(-c5cc(C)c(O)cc5C)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H36N6O3/c1-17-11-28(41)18(2)10-23(17)24-9-8-21-13-27(40(32(21)36-24)15-20-6-7-20)33-37-25-12-22(14-29(43-5)31(25)38(33)4)34(42)39-16-26-30(35-26)19(39)3/h8-14,19-20,26,30,35,41H,6-7,15-16H2,1-5H3/t19?,26?,30-/m0/s1
• InChIKey: TYUVSKBACCEARP-RLNJVETLSA-N
• XLogP: 5.18
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone (CID 167257209) is [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone.

What is the SMILES notation for [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone is COc1cc(C(=O)N2CC3N[C@H]3C2C)cc2nc(-c3cc4ccc(-c5cc(C)c(O)cc5C)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

The InChIKey is TYUVSKBACCEARP-RLNJVETLSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-17-11-28(41)18(2)10-23(17)24-9-8-21-13-27(40(32(21)36-24)15-20-6-7-20)33-37-25-12-22(14-29(43-5)31(25)38(33)4)34(42)39-16-26-30(35-26)19(39)3/h8-14,19-20,26,30,35,41H,6-7,15-16H2,1-5H3/t19?,26?,30-/m0/s1.

What are the key properties of [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone?

[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 576.70 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(4-hydroxy-2,5-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-[(1R)-2-methyl-3,6-diazabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 167257209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).