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

• ChemBase ID: 217868
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12n(c(=O)nc(c1)NCc1ccccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCc2ccccc2)nc1=O
• InChI: InChI=1S/C21H21N3O3/c1-26-18-10-15-8-9-24-17(16(15)11-19(18)27-2)12-20(23-21(24)25)22-13-14-6-4-3-5-7-14/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,23,25)
• InChIKey: ZUJCFONZTYFDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273778
• PubChem CID: 1758434

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0106292
• LogD (pH = 7.4): 2.0106428
• Log P: 2.010643
• Molar Refractivity: 104.1515 cm^3
• Polarizability: 39.284954 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds