4-hydroxy-6,7-dimethoxy-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide

• ChemBase ID: 194376
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c(=O)c(c2O)C(=O)NCC1CCCO1
• InChI: InChI=1S/C17H20N2O6/c1-23-12-6-10-11(7-13(12)24-2)19-17(22)14(15(10)20)16(21)18-8-9-4-3-5-25-9/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)(H2,19,20,22)
• InChIKey: OPJPQQMYUHXZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6,7-dimethoxy-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-6,7-dimethoxy-2-oxo-N-(oxolan-2-ylmethyl)-1H-quinoline-3-carboxamide

Database IDs

• PubChem SID: 164250286
• PubChem CID: 54682422

CALCULATED PROPERTIES

• Acid pKa: 6.1739035
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.13251063
• LogD (pH = 7.4): -1.2896583
• Log P: -0.04918152
• Molar Refractivity: 91.1458 cm^3
• Polarizability: 34.122677 Å^3
• Polar Surface Area: 106.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds