6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid

C31H26N6O4 — CID 15859552

About 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid

6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 15859552) has the molecular formula C31H26N6O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 15859552
• Molecular Formula: C31H26N6O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.20
• IUPAC Name: 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid
• SMILES: CCn1c(-c2cccc(C(=O)O)n2)nc2cc(Cc3ccc4c(c3)nc(-c3cccc(C(=O)O)n3)n4CC)ccc21
• InChI: InChI=1S/C31H26N6O4/c1-3-36-26-13-11-18(16-24(26)34-28(36)20-7-5-9-22(32-20)30(38)39)15-19-12-14-27-25(17-19)35-29(37(27)4-2)21-8-6-10-23(33-21)31(40)41/h5-14,16-17H,3-4,15H2,1-2H3,(H,38,39)(H,40,41)
• InChIKey: XERBCJFQRBGDIV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 136.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid (CID 15859552) is 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid is CCn1c(-c2cccc(C(=O)O)n2)nc2cc(Cc3ccc4c(c3)nc(-c3cccc(C(=O)O)n3)n4CC)ccc21.

What is the InChIKey of 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid?

The InChIKey is XERBCJFQRBGDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O4/c1-3-36-26-13-11-18(16-24(26)34-28(36)20-7-5-9-22(32-20)30(38)39)15-19-12-14-27-25(17-19)35-29(37(27)4-2)21-8-6-10-23(33-21)31(40)41/h5-14,16-17H,3-4,15H2,1-2H3,(H,38,39)(H,40,41).

What are the key properties of 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid?

6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 546.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[2-(6-carboxy-2-pyridinyl)-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 15859552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).