5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid

C31H32N4O3 — CID 57410664

IUPAC5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILESCc1cnccc1N1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)CC1
InChIInChI=1S/C31H32N4O3/c1-22-21-32-14-13-28(22)34-15-17-35(18-16-34)31(38)25-11-12-27-26(20-25)19-24(9-5-6-10-29(36)37)30(33-27)23-7-3-2-4-8-23/h2-4,7-8,11-14,19-21H,5-6,9-10,15-18H2,1H3,(H,36,37)
InChIKeyJNPVVFHYODMKKY-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.37
Rot. Bonds8

About 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid

5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid (PubChem CID 57410664) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
PubChem CID57410664
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILESCc1cnccc1N1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)CC1
InChIInChI=1S/C31H32N4O3/c1-22-21-32-14-13-28(22)34-15-17-35(18-16-34)31(38)25-11-12-27-26(20-25)19-24(9-5-6-10-29(36)37)30(33-27)23-7-3-2-4-8-23/h2-4,7-8,11-14,19-21H,5-6,9-10,15-18H2,1H3,(H,36,37)
InChIKeyJNPVVFHYODMKKY-UHFFFAOYSA-N
XLogP5.37
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid (CID 57410664) is 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid is Cc1cnccc1N1CCN(C(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid?
The InChIKey is JNPVVFHYODMKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-22-21-32-14-13-28(22)34-15-17-35(18-16-34)31(38)25-11-12-27-26(20-25)19-24(9-5-6-10-29(36)37)30(33-27)23-7-3-2-4-8-23/h2-4,7-8,11-14,19-21H,5-6,9-10,15-18H2,1H3,(H,36,37).
What are the key properties of 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid?
5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).