8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide

C37H51N7O3 — CID 166815438

About 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide

8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide (PubChem CID 166815438) has the molecular formula C37H51N7O3 and a molecular weight of 641.86 g/mol. Its IUPAC name is 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-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-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide
• PubChem CID: 166815438
• Molecular Formula: C37H51N7O3
• Molecular Weight: 641.86 g/mol
• Exact Mass: 641.41
• IUPAC Name: 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide
• SMILES: CCc1ccc2cc(-c3nc4cc(C(=O)N5CCC6CCCNC6C5)cc(OC)c4n3C)n(CCCCCCC(C)(C)C(N)=O)c2n1
• InChI: InChI=1S/C37H51N7O3/c1-6-27-14-13-25-21-30(44(33(25)40-27)18-10-8-7-9-16-37(2,3)36(38)46)34-41-28-20-26(22-31(47-5)32(28)42(34)4)35(45)43-19-15-24-12-11-17-39-29(24)23-43/h13-14,20-22,24,29,39H,6-12,15-19,23H2,1-5H3,(H2,38,46)
• InChIKey: ASSBTOTUEUZEMR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.86
LogP ≤ 5	5.84
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-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-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-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide (CID 166815438) is 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-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-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-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-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide is CCc1ccc2cc(-c3nc4cc(C(=O)N5CCC6CCCNC6C5)cc(OC)c4n3C)n(CCCCCCC(C)(C)C(N)=O)c2n1.

What is the InChIKey of 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide?

The InChIKey is ASSBTOTUEUZEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N7O3/c1-6-27-14-13-25-21-30(44(33(25)40-27)18-10-8-7-9-16-37(2,3)36(38)46)34-41-28-20-26(22-31(47-5)32(28)42(34)4)35(45)43-19-15-24-12-11-17-39-29(24)23-43/h13-14,20-22,24,29,39H,6-12,15-19,23H2,1-5H3,(H2,38,46).

What are the key properties of 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide?

8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide has a molecular weight of 641.86 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[5-(2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-6-ethylpyrrolo[2,3-b]pyridin-1-yl]-2,2-dimethyloctanamide is sourced from PubChem (CID 166815438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).