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

• ChemBase ID: 221828
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC[C@H](CN1Cc3c(cc(c(c3)OC)OC)CC1)O)cc2)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C[C@@H](COc1ccc2c(c1)oc(=O)c(c2C)C)O
• InChI: InChI=1S/C25H29NO6/c1-15-16(2)25(28)32-22-11-20(5-6-21(15)22)31-14-19(27)13-26-8-7-17-9-23(29-3)24(30-4)10-18(17)12-26/h5-6,9-11,19,27H,7-8,12-14H2,1-4H3/t19-/m0/s1
• InChIKey: AYZCEJMUVRNEHJ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277738
• PubChem CID: 29148377

CALCULATED PROPERTIES

• Acid pKa: 14.078404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2991118
• LogD (pH = 7.4): 2.875257
• Log P: 3.157962
• Molar Refractivity: 121.4811 cm^3
• Polarizability: 47.078796 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