4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

C32H23N5O4 — CID 176772508

About 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772508) has the molecular formula C32H23N5O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772508
• Molecular Formula: C32H23N5O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.18
• IUPAC Name: 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2)cc2nnc(C(=O)c3ccc4ncccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H23N5O4/c1-19(20-9-11-22(12-10-20)32(40)41)34-31(39)27-17-25(21-6-3-2-4-7-21)18-28-35-36-30(37(27)28)29(38)24-13-14-26-23(16-24)8-5-15-33-26/h2-19H,1H3,(H,34,39)(H,40,41)/t19-/m0/s1
• InChIKey: AQLLHXNFYGZONQ-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 126.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772508) is 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2)cc2nnc(C(=O)c3ccc4ncccc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is AQLLHXNFYGZONQ-IBGZPJMESA-N. The full InChI is InChI=1S/C32H23N5O4/c1-19(20-9-11-22(12-10-20)32(40)41)34-31(39)27-17-25(21-6-3-2-4-7-21)18-28-35-36-30(37(27)28)29(38)24-13-14-26-23(16-24)8-5-15-33-26/h2-19H,1H3,(H,34,39)(H,40,41)/t19-/m0/s1.

What are the key properties of 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 541.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[7-phenyl-3-(quinoline-6-carbonyl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).