4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}oxy)-3-ethoxybenzaldehyde

• ChemBase ID: 210562
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c12n(c(=O)nc(c1)Oc1c(cc(C=O)cc1)OCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCOc1cc(C=O)ccc1Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C23H22N2O6/c1-4-30-21-9-14(13-26)5-6-18(21)31-22-12-17-16-11-20(29-3)19(28-2)10-15(16)7-8-25(17)23(27)24-22/h5-6,9-13H,4,7-8H2,1-3H3
• InChIKey: NJDPXBBSXZVRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}oxy)-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}oxy)-3-ethoxybenzaldehyde

Database IDs

• PubChem SID: 164266472
• PubChem CID: 1793373

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4738278
• LogD (pH = 7.4): 2.4738278
• Log P: 2.4738278
• Molar Refractivity: 115.1625 cm^3
• Polarizability: 43.273468 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds