9,10-dimethoxy-2-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 203066
• Molecular Formular: C24H27N3O6
• Molecular Mass: 453.48768
• Monoisotopic Mass: 453.1899856
• SMILES: c12n(c(=O)nc(c1)NCc1cc(c(c(c1)OC)OC)OC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C24H27N3O6/c1-29-18-10-15-6-7-27-17(16(15)11-19(18)30-2)12-22(26-24(27)28)25-13-14-8-20(31-3)23(33-5)21(9-14)32-4/h8-12H,6-7,13H2,1-5H3,(H,25,26,28)
• InChIKey: SAQIKLHJKHWDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2-{[(3,4,5-trimethoxyphenyl)methyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 9,10-dimethoxy-2-{[(3,4,5-trimethoxyphenyl)methyl]amino}-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164258976
• PubChem CID: 1765626

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.5376225
• LogD (pH = 7.4): 1.5376291
• Log P: 1.5376291
• Molar Refractivity: 123.5411 cm^3
• Polarizability: 46.877945 Å^3
• Polar Surface Area: 90.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds