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

• ChemBase ID: 209277
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(C(C)(C)C)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)C(C)(C)C)nc1=O
• InChI: InChI=1S/C24H26N2O4/c1-24(2,3)16-6-8-17(9-7-16)30-22-14-19-18-13-21(29-5)20(28-4)12-15(18)10-11-26(19)23(27)25-22/h6-9,12-14H,10-11H2,1-5H3
• InChIKey: VXZKQHZPASUIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265187
• PubChem CID: 1786068

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.107245
• LogD (pH = 7.4): 4.107245
• Log P: 4.107245
• Molar Refractivity: 116.0326 cm^3
• Polarizability: 44.26863 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