5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid

C33H35N3O4 — CID 129210524

About 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid

5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 129210524) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
• PubChem CID: 129210524
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
• SMILES: CC(=O)c1ccccc1-c1nc2ccc(C(=O)N3CCC(C4=CCCC=C4)CC3)cc2nc1CCCCC(=O)O
• InChI: InChI=1S/C33H35N3O4/c1-22(37)26-11-5-6-12-27(26)32-29(13-7-8-14-31(38)39)34-30-21-25(15-16-28(30)35-32)33(40)36-19-17-24(18-20-36)23-9-3-2-4-10-23/h3,5-6,9-12,15-16,21,24H,2,4,7-8,13-14,17-20H2,1H3,(H,38,39)
• InChIKey: PRNFAWVCWWNFNI-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 100.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?

The IUPAC name of 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid (CID 129210524) is 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid.

What is the SMILES notation for 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?

The canonical SMILES for 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid is CC(=O)c1ccccc1-c1nc2ccc(C(=O)N3CCC(C4=CCCC=C4)CC3)cc2nc1CCCCC(=O)O.

What is the InChIKey of 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?

The InChIKey is PRNFAWVCWWNFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-22(37)26-11-5-6-12-27(26)32-29(13-7-8-14-31(38)39)34-30-21-25(15-16-28(30)35-32)33(40)36-19-17-24(18-20-36)23-9-3-2-4-10-23/h3,5-6,9-12,15-16,21,24H,2,4,7-8,13-14,17-20H2,1H3,(H,38,39).

What are the key properties of 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?

5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 537.66 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).