9,10-dimethoxy-4-methyl-1H,2H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one

• ChemBase ID: 187887
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: N12C(c3c(cc(c(c3)OC)OC)CC2)CC(=O)C=C1C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CC(=O)C=C1C
• InChI: InChI=1S/C16H19NO3/c1-10-6-12(18)8-14-13-9-16(20-3)15(19-2)7-11(13)4-5-17(10)14/h6-7,9,14H,4-5,8H2,1-3H3
• InChIKey: QBFOWCZBFOTUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-4-methyl-1H,2H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one
• IUPAC Traditional name: 9,10-dimethoxy-4-methyl-1H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one

Database IDs

• PubChem SID: 164243797
• PubChem CID: 3847147

CALCULATED PROPERTIES

• Acid pKa: 18.691492
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8365338
• LogD (pH = 7.4): 1.9681109
• Log P: 1.970075
• Molar Refractivity: 79.0252 cm^3
• Polarizability: 29.525 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds