(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate

C28H30FN3O6 — CID 59696545

IUPAC(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
SMILESCOCCNC(=O)c1cc(C(=O)OC2CCN(C(C)=O)CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C28H30FN3O6/c1-17(33)32-10-7-21(8-11-32)38-28(36)24-15-23(27(35)30-9-12-37-2)22-14-19(16-31-25(22)26(24)34)13-18-3-5-20(29)6-4-18/h3-6,14-16,21,34H,7-13H2,1-2H3,(H,30,35)
InChIKeyJHEMHCKIMHIIPP-UHFFFAOYSA-N
MW523.56 g/mol
LogP3.21
Rot. Bonds8

About (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate

(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate (PubChem CID 59696545) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
PubChem CID59696545
Molecular FormulaC28H30FN3O6
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
SMILESCOCCNC(=O)c1cc(C(=O)OC2CCN(C(C)=O)CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C28H30FN3O6/c1-17(33)32-10-7-21(8-11-32)38-28(36)24-15-23(27(35)30-9-12-37-2)22-14-19(16-31-25(22)26(24)34)13-18-3-5-20(29)6-4-18/h3-6,14-16,21,34H,7-13H2,1-2H3,(H,30,35)
InChIKeyJHEMHCKIMHIIPP-UHFFFAOYSA-N
XLogP3.21
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
CID 68819898
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(3-hydroxypropylcarbamoyl)quinoline-7-carboxylate
CID 59696263
(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 10093767
3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(2-methoxyethoxycarbonyl)quinoline-5-carboxylic acid
CID 68820294
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]quinoline-7-carboxylate
CID 152573569
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(methylaminocarbamoyl)quinoline-7-carboxylate
CID 68822421
methyl 5-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
CID 59696420
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(thiomorpholine-4-carbonyl)quinoline-7-carboxylate
CID 68820424
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
methyl 3-[(4-fluorophenyl)methyl]-5-(4-formylpiperazine-1-carbonyl)-8-hydroxyquinoline-7-carboxylate
CID 87717733
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[[methyl(methylcarbamoyl)amino]carbamoyl]quinoline-7-carboxylate
CID 68857767
7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1-(piperidin-4-ylmethyl)-1,5-naphthyridine-3-carboxamide
CID 69482548

Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate (CID 59696545) is (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate is COCCNC(=O)c1cc(C(=O)OC2CCN(C(C)=O)CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is JHEMHCKIMHIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-17(33)32-10-7-21(8-11-32)38-28(36)24-15-23(27(35)30-9-12-37-2)22-14-19(16-31-25(22)26(24)34)13-18-3-5-20(29)6-4-18/h3-6,14-16,21,34H,7-13H2,1-2H3,(H,30,35).
What are the key properties of (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
(1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 59696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).