2-{[(Z)-2-hydroxy-2-(2-hydroxyphenyl)ethenyl]oxy}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 208443
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c12n(c(=O)nc(c1)O/C=C(/c1c(O)cccc1)\O)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(O/C=C(/c2ccccc2O)\O)nc1=O
• InChI: InChI=1S/C22H20N2O6/c1-28-19-9-13-7-8-24-16(15(13)10-20(19)29-2)11-21(23-22(24)27)30-12-18(26)14-5-3-4-6-17(14)25/h3-6,9-12,25-26H,7-8H2,1-2H3/b18-12-
• InChIKey: QYZRIZCYOICVDP-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(Z)-2-hydroxy-2-(2-hydroxyphenyl)ethenyl]oxy}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-{[(Z)-2-hydroxy-2-(2-hydroxyphenyl)ethenyl]oxy}-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164264353
• PubChem CID: 6216609

CALCULATED PROPERTIES

• Acid pKa: 7.8178897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9197844
• LogD (pH = 7.4): 1.7813487
• Log P: 1.9218649
• Molar Refractivity: 111.1919 cm^3
• Polarizability: 41.76637 Å^3
• Polar Surface Area: 100.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds