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

• ChemBase ID: 210908
• Molecular Formular: C27H24N2O5
• Molecular Mass: 456.48986
• Monoisotopic Mass: 456.16852188
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(OCc3ccccc3)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)OCc2ccccc2)nc1=O
• InChI: InChI=1S/C27H24N2O5/c1-31-24-14-19-12-13-29-23(22(19)15-25(24)32-2)16-26(28-27(29)30)34-21-10-8-20(9-11-21)33-17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3
• InChIKey: KLFSNJGHXZGHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266818
• PubChem CID: 1794550

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1289907
• LogD (pH = 7.4): 4.1289907
• Log P: 4.1289907
• Molar Refractivity: 128.4425 cm^3
• Polarizability: 49.089687 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds