7,7-dimethyl-4-(quinolin-6-yl)-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase ID: 225734
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc2c(nccc2)cc1
• Canonical SMILES: O=C1CC(c2ccc3c(c2)cccn3)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C18H16N2O3/c1-18(2)16-15(17(22)23-18)12(9-14(21)20-16)10-5-6-13-11(8-10)4-3-7-19-13/h3-8,12H,9H2,1-2H3,(H,20,21)
• InChIKey: JSZIZINMGOZSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-4-(quinolin-6-yl)-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC Traditional name: 7,7-dimethyl-4-(quinolin-6-yl)-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

Database IDs

• PubChem SID: 164281644
• PubChem CID: 71753510

CALCULATED PROPERTIES

• Acid pKa: 12.50388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4739927
• LogD (pH = 7.4): 1.5103664
• Log P: 1.5108556
• Molar Refractivity: 84.4437 cm^3
• Polarizability: 33.7848 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds