9,10-dimethoxy-2-[5-methyl-2-(propan-2-yl)phenoxy]-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 209761
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c12n(c(=O)nc(c1)Oc1c(ccc(c1)C)C(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2cc(C)ccc2C(C)C)nc1=O
• InChI: InChI=1S/C24H26N2O4/c1-14(2)17-7-6-15(3)10-20(17)30-23-13-19-18-12-22(29-5)21(28-4)11-16(18)8-9-26(19)24(27)25-23/h6-7,10-14H,8-9H2,1-5H3
• InChIKey: HQKDOKKVYTWDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2-[5-methyl-2-(propan-2-yl)phenoxy]-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-(2-isopropyl-5-methylphenoxy)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164265671
• PubChem CID: 1787560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3206196
• LogD (pH = 7.4): 4.3206196
• Log P: 4.3206196
• Molar Refractivity: 116.5987 cm^3
• Polarizability: 44.193874 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds