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

C27H29FN4O5 — CID 68824092

IUPAC(1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCC(=O)N1CCC(OC(=O)c2cc(C(=O)NN(C)C)c3cc(Cc4ccc(F)cc4)cnc3c2O)CC1
InChIInChI=1S/C27H29FN4O5/c1-16(33)32-10-8-20(9-11-32)37-27(36)23-14-22(26(35)30-31(2)3)21-13-18(15-29-24(21)25(23)34)12-17-4-6-19(28)7-5-17/h4-7,13-15,20,34H,8-12H2,1-3H3,(H,30,35)
InChIKeyNFSHVNRFPUJCPN-UHFFFAOYSA-N
MW508.55 g/mol
LogP3.04
Rot. Bonds6

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

(1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (PubChem CID 68824092) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
PubChem CID68824092
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name(1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate
SMILESCC(=O)N1CCC(OC(=O)c2cc(C(=O)NN(C)C)c3cc(Cc4ccc(F)cc4)cnc3c2O)CC1
InChIInChI=1S/C27H29FN4O5/c1-16(33)32-10-8-20(9-11-32)37-27(36)23-14-22(26(35)30-31(2)3)21-13-18(15-29-24(21)25(23)34)12-17-4-6-19(28)7-5-17/h4-7,13-15,20,34H,8-12H2,1-3H3,(H,30,35)
InChIKeyNFSHVNRFPUJCPN-UHFFFAOYSA-N
XLogP3.04
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
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-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The IUPAC name of (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate (CID 68824092) is (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate.
What is the SMILES notation for (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The canonical SMILES for (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is CC(=O)N1CCC(OC(=O)c2cc(C(=O)NN(C)C)c3cc(Cc4ccc(F)cc4)cnc3c2O)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
The InChIKey is NFSHVNRFPUJCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-16(33)32-10-8-20(9-11-32)37-27(36)23-14-22(26(35)30-31(2)3)21-13-18(15-29-24(21)25(23)34)12-17-4-6-19(28)7-5-17/h4-7,13-15,20,34H,8-12H2,1-3H3,(H,30,35).
What are the key properties of (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate?
(1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl) 5-(dimethylaminocarbamoyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carboxylate is sourced from PubChem (CID 68824092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).