5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid

C31H31ClN4O3 — CID 57411270

About 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid

5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid (PubChem CID 57411270) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
• PubChem CID: 57411270
• Molecular Formula: C31H31ClN4O3
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.21
• IUPAC Name: 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
• SMILES: O=C(O)CCCCc1cc2cc(C(=O)NN3CCN(c4ccccc4)CC3)ccc2nc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H31ClN4O3/c32-26-13-10-22(11-14-26)30-23(6-4-5-9-29(37)38)20-25-21-24(12-15-28(25)33-30)31(39)34-36-18-16-35(17-19-36)27-7-2-1-3-8-27/h1-3,7-8,10-15,20-21H,4-6,9,16-19H2,(H,34,39)(H,37,38)
• InChIKey: NRGUPRMKRZPKEJ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid?

The IUPAC name of 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid (CID 57411270) is 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid?

The canonical SMILES for 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)NN3CCN(c4ccccc4)CC3)ccc2nc1-c1ccc(Cl)cc1.

What is the InChIKey of 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid?

The InChIKey is NRGUPRMKRZPKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c32-26-13-10-22(11-14-26)30-23(6-4-5-9-29(37)38)20-25-21-24(12-15-28(25)33-30)31(39)34-36-18-16-35(17-19-36)27-7-2-1-3-8-27/h1-3,7-8,10-15,20-21H,4-6,9,16-19H2,(H,34,39)(H,37,38).

What are the key properties of 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid?

5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid has a molecular weight of 543.07 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57411270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).