5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid

C29H26N2O4 — CID 57410300

IUPAC5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)N[C@H]3COc4ccccc43)ccc2nc1-c1ccccc1
InChIInChI=1S/C29H26N2O4/c32-27(33)13-7-4-10-20-16-22-17-21(14-15-24(22)30-28(20)19-8-2-1-3-9-19)29(34)31-25-18-35-26-12-6-5-11-23(25)26/h1-3,5-6,8-9,11-12,14-17,25H,4,7,10,13,18H2,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyXRNSZVQSIIZFCK-VWLOTQADSA-N
MW466.54 g/mol
LogP5.56
Rot. Bonds8

About 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid

5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid (PubChem CID 57410300) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
PubChem CID57410300
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)N[C@H]3COc4ccccc43)ccc2nc1-c1ccccc1
InChIInChI=1S/C29H26N2O4/c32-27(33)13-7-4-10-20-16-22-17-21(14-15-24(22)30-28(20)19-8-2-1-3-9-19)29(34)31-25-18-35-26-12-6-5-11-23(25)26/h1-3,5-6,8-9,11-12,14-17,25H,4,7,10,13,18H2,(H,31,34)(H,32,33)/t25-/m0/s1
InChIKeyXRNSZVQSIIZFCK-VWLOTQADSA-N
XLogP5.56
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid with MolForge

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Related Compounds

5-[2-(4-chlorophenyl)-6-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 67982004
5-[6-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411037
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
CID 76526732
5-[6-[(4-methylphenyl)methylcarbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57411737
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-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[2-phenyl-6-[(3R)-3-phenylpiperidine-1-carbonyl]quinolin-3-yl]pentanoic acid
CID 57411738
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071
5-[2-(4-chlorophenyl)-6-[(4-phenylpiperazin-1-yl)carbamoyl]quinolin-3-yl]pentanoic acid
CID 57411270
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[2-phenyl-6-[[[(1R)-1-phenylethyl]amino]methyl]quinolin-3-yl]pentanoic acid
CID 126640572
5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410664

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid (CID 57410300) is 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)N[C@H]3COc4ccccc43)ccc2nc1-c1ccccc1.
What is the InChIKey of 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
The InChIKey is XRNSZVQSIIZFCK-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N2O4/c32-27(33)13-7-4-10-20-16-22-17-21(14-15-24(22)30-28(20)19-8-2-1-3-9-19)29(34)31-25-18-35-26-12-6-5-11-23(25)26/h1-3,5-6,8-9,11-12,14-17,25H,4,7,10,13,18H2,(H,31,34)(H,32,33)/t25-/m0/s1.
What are the key properties of 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid?
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 57410300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).