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

• ChemBase ID: 224138
• Molecular Formular: C28H33NO5
• Molecular Mass: 463.56532
• Monoisotopic Mass: 463.23587316
• SMILES: c1(c(c(cc(c1C)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)cc(c1C)C
• InChI: InChI=1S/C28H33NO5/c1-17-9-18(2)20(4)24(19(17)3)15-34-28-16-33-23(12-25(28)30)14-29-8-7-21-10-26(31-5)27(32-6)11-22(21)13-29/h9-12,16H,7-8,13-15H2,1-6H3
• InChIKey: IRWWBGLKSMLVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280048
• PubChem CID: 51052125

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.108495
• LogD (pH = 7.4): 5.5387855
• Log P: 5.5482697
• Molar Refractivity: 137.3697 cm^3
• Polarizability: 51.387703 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