5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid

C29H28N2O3 — CID 57411737

IUPAC5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILESCc1ccc(CNC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)cc1
InChIInChI=1S/C29H28N2O3/c1-20-11-13-21(14-12-20)19-30-29(34)24-15-16-26-25(18-24)17-23(9-5-6-10-27(32)33)28(31-26)22-7-3-2-4-8-22/h2-4,7-8,11-18H,5-6,9-10,19H2,1H3,(H,30,34)(H,32,33)
InChIKeyIOCJGFRPYJTAJR-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.94
Rot. Bonds9

About 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid

5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid (PubChem CID 57411737) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
PubChem CID57411737
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILESCc1ccc(CNC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)cc1
InChIInChI=1S/C29H28N2O3/c1-20-11-13-21(14-12-20)19-30-29(34)24-15-16-26-25(18-24)17-23(9-5-6-10-27(32)33)28(31-26)22-7-3-2-4-8-22/h2-4,7-8,11-18H,5-6,9-10,19H2,1H3,(H,30,34)(H,32,33)
InChIKeyIOCJGFRPYJTAJR-UHFFFAOYSA-N
XLogP5.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126659358
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid
CID 126640572
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300
5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 126659264
5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
CID 57411270
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
CID 57411508
5-[2-phenyl-6-[(3R)-3-phenylpiperidine-1-carbonyl]quinolin-3-yl]pentanoic acid
CID 57411738
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid (CID 57411737) is 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid is Cc1ccc(CNC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The InChIKey is IOCJGFRPYJTAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-20-11-13-21(14-12-20)19-30-29(34)24-15-16-26-25(18-24)17-23(9-5-6-10-27(32)33)28(31-26)22-7-3-2-4-8-22/h2-4,7-8,11-18H,5-6,9-10,19H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57411737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).