4-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase ID: 225659
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1c(=O)[nH]c2c(c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C19H18N2O5/c1-19(2)16-15(18(24)26-19)11(8-14(22)21-16)12-6-9-4-5-10(25-3)7-13(9)20-17(12)23/h4-7,11H,8H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: LEMOUMGFCLYFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-7,7-dimethyl-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC Traditional name: 4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-7,7-dimethyl-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

Database IDs

• PubChem SID: 164281569
• PubChem CID: 71753438

CALCULATED PROPERTIES

• Acid pKa: -10.776423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6562116
• LogD (pH = 7.4): -1.6536387
• Log P: -3.9193518
• Molar Refractivity: 95.5227 cm^3
• Polarizability: 35.5708 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds