5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C29H29N3O3 — CID 57410625

IUPAC5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESCCc1ccc(CNC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)nc3c2)cc1
InChIInChI=1S/C29H29N3O3/c1-2-20-12-14-21(15-13-20)19-30-29(35)23-16-17-24-26(18-23)31-25(10-6-7-11-27(33)34)28(32-24)22-8-4-3-5-9-22/h3-5,8-9,12-18H,2,6-7,10-11,19H2,1H3,(H,30,35)(H,33,34)
InChIKeyQGRPUHUSFNWTSJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.59
Rot. Bonds10

About 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 57410625) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID57410625
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESCCc1ccc(CNC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)nc3c2)cc1
InChIInChI=1S/C29H29N3O3/c1-2-20-12-14-21(15-13-20)19-30-29(35)23-16-17-24-26(18-23)31-25(10-6-7-11-27(33)34)28(32-24)22-8-4-3-5-9-22/h3-5,8-9,12-18H,2,6-7,10-11,19H2,1H3,(H,30,35)(H,33,34)
InChIKeyQGRPUHUSFNWTSJ-UHFFFAOYSA-N
XLogP5.59
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[7-[[4-(iodomethyl)phenyl]methylcarbamoyl]-3-phenylpyrido[2,3-b]pyrazin-2-yl]pentanoic acid
CID 129209708
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 57410625) is 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is CCc1ccc(CNC(=O)c2ccc3nc(-c4ccccc4)c(CCCCC(=O)O)nc3c2)cc1.
What is the InChIKey of 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is QGRPUHUSFNWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-2-20-12-14-21(15-13-20)19-30-29(35)23-16-17-24-26(18-23)31-25(10-6-7-11-27(33)34)28(32-24)22-8-4-3-5-9-22/h3-5,8-9,12-18H,2,6-7,10-11,19H2,1H3,(H,30,35)(H,33,34).
What are the key properties of 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 467.57 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 57410625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).