8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 227662
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c(CN3Cc4c(cc(c(c4)OC)OC)CC3)c(ccc2c(c(c(=O)o1)C)C)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C23H25NO5/c1-13-14(2)23(26)29-22-17(13)5-6-19(25)18(22)12-24-8-7-15-9-20(27-3)21(28-4)10-16(15)11-24/h5-6,9-10,25H,7-8,11-12H2,1-4H3
• InChIKey: HWIRARWBCYMOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxy-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164283572
• PubChem CID: 71754786

CALCULATED PROPERTIES

• Acid pKa: 6.5731544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5020527
• LogD (pH = 7.4): 2.4780424
• Log P: 2.438211
• Molar Refractivity: 111.5599 cm^3
• Polarizability: 42.69406 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds