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

• ChemBase ID: 209569
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c12n(c(=O)nc(c1)Oc1c(cc(C=O)cc1)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C22H20N2O6/c1-27-18-8-13(12-25)4-5-17(18)30-21-11-16-15-10-20(29-3)19(28-2)9-14(15)6-7-24(16)22(26)23-21/h4-5,8-12H,6-7H2,1-3H3
• InChIKey: YMACNHKVKWXWFQ-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-methoxybenzaldehyde
• IUPAC Traditional name: 4-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}oxy)-3-methoxybenzaldehyde

Database IDs

• PubChem SID: 164265479
• PubChem CID: 1786983

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.11702
• LogD (pH = 7.4): 2.11702
• Log P: 2.11702
• Molar Refractivity: 110.4139 cm^3
• Polarizability: 41.439198 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds