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

• ChemBase ID: 208925
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: c12n(c(=O)nc(c1)Oc1cc3c(OCO3)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)Oc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O6/c1-25-17-7-12-5-6-23-15(14(12)9-18(17)26-2)10-20(22-21(23)24)29-13-3-4-16-19(8-13)28-11-27-16/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: SSXFJFZFZAHJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264835
• PubChem CID: 1807890

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1854224
• LogD (pH = 7.4): 2.1854224
• Log P: 2.1854224
• Molar Refractivity: 103.1336 cm^3
• Polarizability: 39.50152 Å^3
• Polar Surface Area: 78.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds