3-(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one

• ChemBase ID: 194364
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c1(C2=NC(Cc3c2cc(c(c3)OC)OC)(C)C)c(=O)oc2c(c1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2c1cc2ccccc2oc1=O)(C)C
• InChI: InChI=1S/C22H21NO4/c1-22(2)12-14-10-18(25-3)19(26-4)11-15(14)20(23-22)16-9-13-7-5-6-8-17(13)27-21(16)24/h5-11H,12H2,1-4H3
• InChIKey: SNICUMZYPOCXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)chromen-2-one

Database IDs

• PubChem SID: 164250274
• PubChem CID: 1081484

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.769392
• LogD (pH = 7.4): 3.7827046
• Log P: 3.782877
• Molar Refractivity: 103.6868 cm^3
• Polarizability: 39.44049 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds