3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid

C30H32N6O5 — CID 166525010

About 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid

3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid (PubChem CID 166525010) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid
• PubChem CID: 166525010
• Molecular Formula: C30H32N6O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.24
• IUPAC Name: 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid
• SMILES: COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(-c4cccnc4C(=O)O)nc3n1CCCCCCN)n2C
• InChI: InChI=1S/C30H32N6O5/c1-35-26-22(15-19(30(39)41-3)17-24(26)40-2)34-28(35)23-16-18-10-11-21(20-9-8-13-32-25(20)29(37)38)33-27(18)36(23)14-7-5-4-6-12-31/h8-11,13,15-17H,4-7,12,14,31H2,1-3H3,(H,37,38)
• InChIKey: MJJFRMHDVAJBGC-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid (CID 166525010) is 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc(-c4cccnc4C(=O)O)nc3n1CCCCCCN)n2C.

What is the InChIKey of 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid?

The InChIKey is MJJFRMHDVAJBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-35-26-22(15-19(30(39)41-3)17-24(26)40-2)34-28(35)23-16-18-10-11-21(20-9-8-13-32-25(20)29(37)38)33-27(18)36(23)14-7-5-4-6-12-31/h8-11,13,15-17H,4-7,12,14,31H2,1-3H3,(H,37,38).

What are the key properties of 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid?

3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(6-aminohexyl)-2-(7-methoxy-5-methoxycarbonyl-1-methylbenzimidazol-2-yl)pyrrolo[2,3-b]pyridin-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166525010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).