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

• ChemBase ID: 225632
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1CC(c2cc3ccccc3[nH]c2=O)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C18H16N2O4/c1-18(2)15-14(17(23)24-18)10(8-13(21)20-15)11-7-9-5-3-4-6-12(9)19-16(11)22/h3-7,10H,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: CBXCRMFLCNBTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281542
• PubChem CID: 71753413

CALCULATED PROPERTIES

• Acid pKa: -10.773555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4986488
• LogD (pH = 7.4): -1.4959682
• Log P: -3.7823186
• Molar Refractivity: 89.0595 cm^3
• Polarizability: 33.030586 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds