5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid

C31H29FN2O3 — CID 76526732

IUPAC5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CCCc4ccccc43)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C31H29FN2O3/c32-25-15-12-21(13-16-25)30-22(7-2-4-11-29(35)36)18-24-19-23(14-17-27(24)33-30)31(37)34-28-10-5-8-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,34,37)(H,35,36)
InChIKeyDFZNMQLGGXDJEW-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.65
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid

5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid (PubChem CID 76526732) has the molecular formula C31H29FN2O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
PubChem CID76526732
Molecular FormulaC31H29FN2O3
Molecular Weight496.58 g/mol
Exact Mass496.22
IUPAC Name5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCc1cc2cc(C(=O)NC3CCCc4ccccc43)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C31H29FN2O3/c32-25-15-12-21(13-16-25)30-22(7-2-4-11-29(35)36)18-24-19-23(14-17-27(24)33-30)31(37)34-28-10-5-8-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,34,37)(H,35,36)
InChIKeyDFZNMQLGGXDJEW-UHFFFAOYSA-N
XLogP6.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.65
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-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411037
5-[6-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-2-(4-fluorophenyl)-1,8-naphthyridin-3-yl]pentanoic acid
CID 76526734
5-[6-(benzylcarbamoyl)-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 57411149
5-[6-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410300
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[6-[(4-cyanophenyl)methylcarbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 126659358
N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-oxobutyl)-2-phenylquinoxaline-6-carboxamide
CID 163442613
5-[6-[[(1R)-3-[(Z)-3-iminoprop-1-enyl]-2-methylcyclopent-2-en-1-yl]carbamoyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 126659264
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9210789
5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
CID 57411508
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-indole-6-carboxamide
CID 39705283

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid (CID 76526732) is 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid is O=C(O)CCCCc1cc2cc(C(=O)NC3CCCc4ccccc43)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
The InChIKey is DFZNMQLGGXDJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O3/c32-25-15-12-21(13-16-25)30-22(7-2-4-11-29(35)36)18-24-19-23(14-17-27(24)33-30)31(37)34-28-10-5-8-20-6-1-3-9-26(20)28/h1,3,6,9,12-19,28H,2,4-5,7-8,10-11H2,(H,34,37)(H,35,36).
What are the key properties of 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid?
5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid has a molecular weight of 496.58 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-6-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 76526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).