4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C33H26N4O3 — CID 176772475

About 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772475) has the molecular formula C33H26N4O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772475
• Molecular Formula: C33H26N4O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.20
• IUPAC Name: 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnc(Cc3ccc4cccnc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H26N4O3/c1-21(23-11-13-26(14-12-23)33(39)40)36-32(38)30-19-27(24-6-3-2-4-7-24)18-28-20-35-31(37(28)30)17-22-9-10-25-8-5-15-34-29(25)16-22/h2-16,18-21H,17H2,1H3,(H,36,38)(H,39,40)/t21-/m0/s1
• InChIKey: CNOMZELXSHFOOB-NRFANRHFSA-N
• XLogP: 6.33
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772475) is 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2cnc(Cc3ccc4cccnc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is CNOMZELXSHFOOB-NRFANRHFSA-N. The full InChI is InChI=1S/C33H26N4O3/c1-21(23-11-13-26(14-12-23)33(39)40)36-32(38)30-19-27(24-6-3-2-4-7-24)18-28-20-35-31(37(28)30)17-22-9-10-25-8-5-15-34-29(25)16-22/h2-16,18-21H,17H2,1H3,(H,36,38)(H,39,40)/t21-/m0/s1.

What are the key properties of 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 526.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[7-phenyl-3-(quinolin-7-ylmethyl)imidazo[1,5-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).