9,10-dimethoxy-2-(2-methoxyphenoxy)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 209892
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c12n(c(=O)nc(c1)Oc1c(OC)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccccc2OC)nc1=O
• InChI: InChI=1S/C21H20N2O5/c1-25-16-6-4-5-7-17(16)28-20-12-15-14-11-19(27-3)18(26-2)10-13(14)8-9-23(15)21(24)22-20/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: WKKKQFSUJNOQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265802
• PubChem CID: 1788633

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4045177
• LogD (pH = 7.4): 2.4045177
• Log P: 2.4045177
• Molar Refractivity: 103.8299 cm^3
• Polarizability: 39.52085 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds