(2E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 187664
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c12[C@H](N(/C=C/C(=O)c3ccc(cc3)OC)CCc1cc(c(c2)OC)O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/N1CCc2c([C@H]1C)cc(c(c2)O)OC
• InChI: InChI=1S/C21H23NO4/c1-14-18-13-21(26-3)20(24)12-16(18)8-10-22(14)11-9-19(23)15-4-6-17(25-2)7-5-15/h4-7,9,11-14,24H,8,10H2,1-3H3/b11-9+/t14-/m1/s1
• InChIKey: CLJHHIMFBPOUKU-CFRMROPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164243574
• PubChem CID: 1765301

CALCULATED PROPERTIES

• Acid pKa: 9.975609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2072845
• LogD (pH = 7.4): 3.4323018
• Log P: 3.4372501
• Molar Refractivity: 102.0613 cm^3
• Polarizability: 38.586945 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds