8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide

C35H47N7O3 — CID 166815503

About 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide

8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide (PubChem CID 166815503) has the molecular formula C35H47N7O3 and a molecular weight of 613.81 g/mol. Its IUPAC name is 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide.

Molecular Properties

• Compound Name: 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide
• PubChem CID: 166815503
• Molecular Formula: C35H47N7O3
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.37
• IUPAC Name: 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide
• SMILES: CCc1ccc2cc(-c3nc4cc(C(=O)N5C6CCC5C(N)C6)cc(OC)c4n3C)n(CCCCCCC(C)(C)C(N)=O)c2n1
• InChI: InChI=1S/C35H47N7O3/c1-6-23-12-11-21-18-28(41(31(21)38-23)16-10-8-7-9-15-35(2,3)34(37)44)32-39-26-17-22(19-29(45-5)30(26)40(32)4)33(43)42-24-13-14-27(42)25(36)20-24/h11-12,17-19,24-25,27H,6-10,13-16,20,36H2,1-5H3,(H2,37,44)
• InChIKey: PMVHSLLCNIGROQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide?

The IUPAC name of 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide (CID 166815503) is 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide.

What is the SMILES notation for 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide?

The canonical SMILES for 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide is CCc1ccc2cc(-c3nc4cc(C(=O)N5C6CCC5C(N)C6)cc(OC)c4n3C)n(CCCCCCC(C)(C)C(N)=O)c2n1.

What is the InChIKey of 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide?

The InChIKey is PMVHSLLCNIGROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O3/c1-6-23-12-11-21-18-28(41(31(21)38-23)16-10-8-7-9-15-35(2,3)34(37)44)32-39-26-17-22(19-29(45-5)30(26)40(32)4)33(43)42-24-13-14-27(42)25(36)20-24/h11-12,17-19,24-25,27H,6-10,13-16,20,36H2,1-5H3,(H2,37,44).

What are the key properties of 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide?

8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide has a molecular weight of 613.81 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[5-(2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide is sourced from PubChem (CID 166815503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).