9,10-dimethoxy-2-(piperazin-1-yl)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 210907
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12n(c(=O)nc(c1)N1CCNCC1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CCNCC1
• InChI: InChI=1S/C18H22N4O3/c1-24-15-9-12-3-6-22-14(13(12)10-16(15)25-2)11-17(20-18(22)23)21-7-4-19-5-8-21/h9-11,19H,3-8H2,1-2H3
• InChIKey: DSDRQIILWTZVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2-(piperazin-1-yl)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 9,10-dimethoxy-2-(piperazin-1-yl)-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164266817
• PubChem CID: 939128

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.968938
• LogD (pH = 7.4): -1.4231611
• Log P: 0.012217544
• Molar Refractivity: 95.589 cm^3
• Polarizability: 36.031853 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds