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

• ChemBase ID: 198397
• Molecular Formular: C20H20BrNO3
• Molecular Mass: 402.2817
• Monoisotopic Mass: 401.06265551
• SMILES: c12[C@H](N(/C=C/C(=O)c3ccc(cc3)Br)CCc1cc(c(c2)OC)O)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)/C=C/C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C20H20BrNO3/c1-13-17-12-20(25-2)19(24)11-15(17)7-9-22(13)10-8-18(23)14-3-5-16(21)6-4-14/h3-6,8,10-13,24H,7,9H2,1-2H3/b10-8+/t13-/m1/s1
• InChIKey: BWSRBKWNZOVOET-AORWBKJGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254307
• PubChem CID: 1770060

CALCULATED PROPERTIES

• Acid pKa: 9.975609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.137964
• LogD (pH = 7.4): 4.358815
• Log P: 4.363674
• Molar Refractivity: 103.2209 cm^3
• Polarizability: 38.802044 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds