(1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

C27H27FN4O6 — CID 68822425

IUPAC(1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCC(=O)NNC(=O)c1cc(C(=O)OC2CCN(C(C)=O)CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C27H27FN4O6/c1-15(33)30-31-26(36)22-13-23(27(37)38-20-7-9-32(10-8-20)16(2)34)25(35)24-21(22)12-18(14-29-24)11-17-3-5-19(28)6-4-17/h3-6,12-14,20,35H,7-11H2,1-2H3,(H,30,33)(H,31,36)
InChIKeyRIKFRFGWYBNYDC-UHFFFAOYSA-N
MW522.53 g/mol
LogP2.62
Rot. Bonds5

About (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate

(1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 68822425) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID68822425
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name(1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCC(=O)NNC(=O)c1cc(C(=O)OC2CCN(C(C)=O)CC2)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C27H27FN4O6/c1-15(33)30-31-26(36)22-13-23(27(37)38-20-7-9-32(10-8-20)16(2)34)25(35)24-21(22)12-18(14-29-24)11-17-3-5-19(28)6-4-17/h3-6,12-14,20,35H,7-11H2,1-2H3,(H,30,33)(H,31,36)
InChIKeyRIKFRFGWYBNYDC-UHFFFAOYSA-N
XLogP2.62
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 68822425) is (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is CC(=O)NNC(=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) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is RIKFRFGWYBNYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6/c1-15(33)30-31-26(36)22-13-23(27(37)38-20-7-9-32(10-8-20)16(2)34)25(35)24-21(22)12-18(14-29-24)11-17-3-5-19(28)6-4-17/h3-6,12-14,20,35H,7-11H2,1-2H3,(H,30,33)(H,31,36).
What are the key properties of (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
(1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) 5-(acetamidocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 68822425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).