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

• ChemBase ID: 208899
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(cc1)C(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2ccc(cc2)C(C)C)nc1=O
• InChI: InChI=1S/C23H24N2O4/c1-14(2)15-5-7-17(8-6-15)29-22-13-19-18-12-21(28-4)20(27-3)11-16(18)9-10-25(19)23(26)24-22/h5-8,11-14H,9-10H2,1-4H3
• InChIKey: LOYKVOBNBPLHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264809
• PubChem CID: 1807817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.807198
• LogD (pH = 7.4): 3.807198
• Log P: 3.807198
• Molar Refractivity: 111.5575 cm^3
• Polarizability: 42.428814 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