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

C30H27ClN2O3 — CID 57411508

IUPAC5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)N3CC(c4ccccc4)C3)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN2O3/c31-26-13-10-21(11-14-26)29-22(8-4-5-9-28(34)35)16-24-17-23(12-15-27(24)32-29)30(36)33-18-25(19-33)20-6-2-1-3-7-20/h1-3,6-7,10-17,25H,4-5,8-9,18-19H2,(H,34,35)
InChIKeyPQWDHFXHDKVAHU-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.59
Rot. Bonds8

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

5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid (PubChem CID 57411508) has the molecular formula C30H27ClN2O3 and a molecular weight of 499.01 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
PubChem CID57411508
Molecular FormulaC30H27ClN2O3
Molecular Weight499.01 g/mol
Exact Mass498.17
IUPAC Name5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)N3CC(c4ccccc4)C3)ccc2nc1-c1ccc(Cl)cc1
InChIInChI=1S/C30H27ClN2O3/c31-26-13-10-21(11-14-26)29-22(8-4-5-9-28(34)35)16-24-17-23(12-15-27(24)32-29)30(36)33-18-25(19-33)20-6-2-1-3-7-20/h1-3,6-7,10-17,25H,4-5,8-9,18-19H2,(H,34,35)
InChIKeyPQWDHFXHDKVAHU-UHFFFAOYSA-N
XLogP6.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-phenyl-6-[(3R)-3-phenylpiperidine-1-carbonyl]quinolin-3-yl]pentanoic acid
CID 57411738
N-oxo-5-[2-phenyl-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]quinolin-3-yl]pentanamide
CID 126659131
5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
CID 57411270
5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 67982004
5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410664
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
CID 123222304
5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
CID 129209899
5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411037

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid (CID 57411508) is 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)N3CC(c4ccccc4)C3)ccc2nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid?
The InChIKey is PQWDHFXHDKVAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3/c31-26-13-10-21(11-14-26)29-22(8-4-5-9-28(34)35)16-24-17-23(12-15-27(24)32-29)30(36)33-18-25(19-33)20-6-2-1-3-7-20/h1-3,6-7,10-17,25H,4-5,8-9,18-19H2,(H,34,35).
What are the key properties of 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid?
5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid has a molecular weight of 499.01 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57411508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).