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

• ChemBase ID: 227997
• Molecular Formular: C29H29NO5
• Molecular Mass: 471.54426
• Monoisotopic Mass: 471.20457303
• SMILES: c12oc(=O)c(c(c2ccc(c1CN1Cc2c(cc(c(c2)OC)OC)CC1)O)C)Cc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)ccc2c1oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO5/c1-18-22-9-10-25(31)24(28(22)35-29(32)23(18)13-19-7-5-4-6-8-19)17-30-12-11-20-14-26(33-2)27(34-3)15-21(20)16-30/h4-10,14-15,31H,11-13,16-17H2,1-3H3
• InChIKey: JEHQKHLZUCYKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283907
• PubChem CID: 71755115

CALCULATED PROPERTIES

• Acid pKa: 6.564904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0838296
• LogD (pH = 7.4): 4.053103
• Log P: 4.0145836
• Molar Refractivity: 136.2559 cm^3
• Polarizability: 52.287014 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds