2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid

C27H24N4O3 — CID 22915637

About 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid

2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid (PubChem CID 22915637) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid
• PubChem CID: 22915637
• Molecular Formula: C27H24N4O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.18
• IUPAC Name: 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid
• SMILES: CCOc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3C(=O)O)ccc2c1
• InChI: InChI=1S/C27H24N4O3/c1-4-34-27-30-24-16(2)13-17(3)28-25(24)31(27)15-18-9-11-22-19(14-18)10-12-23(29-22)20-7-5-6-8-21(20)26(32)33/h5-14H,4,15H2,1-3H3,(H,32,33)
• InChIKey: XYIFKJFSOLWYJI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid?

The IUPAC name of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid (CID 22915637) is 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid.

What is the SMILES notation for 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid?

The canonical SMILES for 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid is CCOc1nc2c(C)cc(C)nc2n1Cc1ccc2nc(-c3ccccc3C(=O)O)ccc2c1.

What is the InChIKey of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid?

The InChIKey is XYIFKJFSOLWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-4-34-27-30-24-16(2)13-17(3)28-25(24)31(27)15-18-9-11-22-19(14-18)10-12-23(29-22)20-7-5-6-8-21(20)26(32)33/h5-14H,4,15H2,1-3H3,(H,32,33).

What are the key properties of 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid?

2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]quinolin-2-yl]benzoic acid is sourced from PubChem (CID 22915637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).