5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid

C31H29FN2O4 — CID 90095087

IUPAC5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C31H29FN2O4/c32-23-13-15-24(16-14-23)34-25(8-2-4-11-29(35)36)19-22-18-21(12-17-27(22)31(34)38)30(37)33-28-10-5-7-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,33,37)(H,35,36)/t28-/m1/s1
InChIKeyNQNJIZQEJBHWNF-MUUNZHRXSA-N
MW512.58 g/mol
LogP5.73
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid

5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid (PubChem CID 90095087) has the molecular formula C31H29FN2O4 and a molecular weight of 512.58 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid
PubChem CID90095087
Molecular FormulaC31H29FN2O4
Molecular Weight512.58 g/mol
Exact Mass512.21
IUPAC Name5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C31H29FN2O4/c32-23-13-15-24(16-14-23)34-25(8-2-4-11-29(35)36)19-22-18-21(12-17-27(22)31(34)38)30(37)33-28-10-5-7-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,33,37)(H,35,36)/t28-/m1/s1
InChIKeyNQNJIZQEJBHWNF-MUUNZHRXSA-N
XLogP5.73
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

T-226296
CID 9865843
3-(3-(Carbamoyl)benzamido)-3-phenylpropanoic acid
CID 44418281
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CID 10413147
3-[4-[(3,5-Difluorophenyl)amino]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 46887210
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(3-methylphenyl)amino]phenyl}propanoic acid
CID 46887240
(R)-5-(2-(4-fluorophenyl)-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90094257
N-(4-{4-[benzyl(phenyl)amino]piperidin-1-yl}butylnaphthalen-2-carboxamide
CID 24873453
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-5-methylbenzamide
CID 168290398
4-[4-[[6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]benzoic acid
CID 21939881
2-[4-[4-[5-(Phenylcarbamoyl)naphthalen-2-yl]phenyl]cyclohexyl]acetic acid
CID 58064430
5-[2-(4-fluorophenyl)-6-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095044
5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095106

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid (CID 90095087) is 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)N[C@@H]3CCCc4ccccc43)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid?
The InChIKey is NQNJIZQEJBHWNF-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H29FN2O4/c32-23-13-15-24(16-14-23)34-25(8-2-4-11-29(35)36)19-22-18-21(12-17-27(22)31(34)38)30(37)33-28-10-5-7-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,33,37)(H,35,36)/t28-/m1/s1.
What are the key properties of 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid?
5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid has a molecular weight of 512.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).