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

• ChemBase ID: 222855
• Molecular Formular: C29H35NO5
• Molecular Mass: 477.5919
• Monoisotopic Mass: 477.25152323
• SMILES: c1(c(c(c(c(c1C)C)C)C)C)COc1c(=O)cc(oc1)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1occ(c(=O)c1)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C29H35NO5/c1-17-18(2)20(4)25(21(5)19(17)3)15-35-29-16-34-24(12-26(29)31)14-30-9-8-22-10-27(32-6)28(33-7)11-23(22)13-30/h10-12,16H,8-9,13-15H2,1-7H3
• InChIKey: BZEDBBKFEHGZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278765
• PubChem CID: 45490525

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.621917
• LogD (pH = 7.4): 6.052207
• Log P: 6.061691
• Molar Refractivity: 142.4109 cm^3
• Polarizability: 53.15197 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds