2-(2H-1,3-benzodioxol-5-ylmethoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 207936
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c12n(c(=O)nc(c1)OCc1cc3c(OCO3)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H20N2O6/c1-26-18-8-14-5-6-24-16(15(14)9-19(18)27-2)10-21(23-22(24)25)28-11-13-3-4-17-20(7-13)30-12-29-17/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: DWZWTALGDSXSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-ylmethoxy)-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-ylmethoxy)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164263846
• PubChem CID: 1781894

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2188704
• LogD (pH = 7.4): 2.2188704
• Log P: 2.2188704
• Molar Refractivity: 108.2375 cm^3
• Polarizability: 41.34927 Å^3
• Polar Surface Area: 78.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds