5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid

C29H31N5O3 — CID 123825610

About 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid

5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 123825610) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
• PubChem CID: 123825610
• Molecular Formula: C29H31N5O3
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.24
• IUPAC Name: 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
• SMILES: Cc1ccc(-c2nc3ccc(C(=O)N4CCC(n5cccn5)CC4)cc3nc2CCCCC(=O)O)cc1
• InChI: InChI=1S/C29H31N5O3/c1-20-7-9-21(10-8-20)28-25(5-2-3-6-27(35)36)31-26-19-22(11-12-24(26)32-28)29(37)33-17-13-23(14-18-33)34-16-4-15-30-34/h4,7-12,15-16,19,23H,2-3,5-6,13-14,17-18H2,1H3,(H,35,36)
• InChIKey: ZLVGBGNKXJBJTO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid (CID 123825610) is 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid.

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

The canonical SMILES for 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid is Cc1ccc(-c2nc3ccc(C(=O)N4CCC(n5cccn5)CC4)cc3nc2CCCCC(=O)O)cc1.

What is the InChIKey of 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid?

The InChIKey is ZLVGBGNKXJBJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-20-7-9-21(10-8-20)28-25(5-2-3-6-27(35)36)31-26-19-22(11-12-24(26)32-28)29(37)33-17-13-23(14-18-33)34-16-4-15-30-34/h4,7-12,15-16,19,23H,2-3,5-6,13-14,17-18H2,1H3,(H,35,36).

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

5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 497.60 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 123825610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).