9,10-dimethoxy-4-(3,4,5-trimethoxyphenyl)-2H,3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-2-one

• ChemBase ID: 211135
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: C12=CC(=O)CC(N1CCc1c2cc(c(c1)OC)OC)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN3C(=CC(=O)CC3c3cc(OC)c(c(c3)OC)OC)c2cc1OC
• InChI: InChI=1S/C24H27NO6/c1-27-20-8-14-6-7-25-18(11-16(26)12-19(25)17(14)13-21(20)28-2)15-9-22(29-3)24(31-5)23(10-15)30-4/h8-10,12-13,18H,6-7,11H2,1-5H3
• InChIKey: XTWOQEJDTAFRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-4-(3,4,5-trimethoxyphenyl)-2H,3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-2-one
• IUPAC Traditional name: 9,10-dimethoxy-4-(3,4,5-trimethoxyphenyl)-3H,4H,6H,7H-pyrido[2,1-a]isoquinolin-2-one

Database IDs

• PubChem SID: 164267045
• PubChem CID: 4837647

CALCULATED PROPERTIES

• Acid pKa: 18.634087
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.854431
• LogD (pH = 7.4): 2.8645952
• Log P: 2.8647265
• Molar Refractivity: 118.2788 cm^3
• Polarizability: 44.917572 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds