N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 192495
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(c(c2c([nH]c1=O)CCCC2)O)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c(=O)[nH]c2c(c1O)CCCC2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c21-16-11-3-1-2-4-12(11)20-18(23)15(16)17(22)19-8-10-5-6-13-14(7-10)25-9-24-13/h5-7H,1-4,8-9H2,(H,19,22)(H2,20,21,23)
• InChIKey: FRTYKRCSCNWAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

Database IDs

• PubChem SID: 164248405
• PubChem CID: 54682398

CALCULATED PROPERTIES

• Acid pKa: 7.3565955
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91232955
• LogD (pH = 7.4): 0.5951541
• Log P: 0.9183306
• Molar Refractivity: 90.5342 cm^3
• Polarizability: 34.203094 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds