5-(benzyloxy)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one

• ChemBase ID: 222815
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)OCc1ccccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C24H25NO5/c1-27-22-10-18-8-9-25(13-19(18)11-23(22)28-2)14-20-12-21(26)24(16-29-20)30-15-17-6-4-3-5-7-17/h3-7,10-12,16H,8-9,13-15H2,1-2H3
• InChIKey: AQDQADFQYRCSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-(benzyloxy)-2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyran-4-one

Database IDs

• PubChem SID: 164278725
• PubChem CID: 45490495

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0548098
• LogD (pH = 7.4): 3.4850998
• Log P: 3.494584
• Molar Refractivity: 117.2049 cm^3
• Polarizability: 44.331234 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds