7-[(2S)-3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-hydroxypropoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 221408
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC[C@H](CN1Cc2c(cc(c(c2)OC)OC)CC1)O)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C[C@@H](COc1ccc2c(c1)oc(=O)cc2C)O
• InChI: InChI=1S/C24H27NO6/c1-15-8-24(27)31-21-11-19(4-5-20(15)21)30-14-18(26)13-25-7-6-16-9-22(28-2)23(29-3)10-17(16)12-25/h4-5,8-11,18,26H,6-7,12-14H2,1-3H3/t18-/m0/s1
• InChIKey: FVSCOYXHVFTUGN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277318
• PubChem CID: 28934906

CALCULATED PROPERTIES

• Acid pKa: 14.078404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9027381
• LogD (pH = 7.4): 2.4792979
• Log P: 2.7624116
• Molar Refractivity: 117.124 cm^3
• Polarizability: 45.24048 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds