(2Z)-2-{1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 201294
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: C\1(=C(\N2[C@@H](c3c(cc(c(c3)OC)O)CC2)C)/C)/C2C(C2CC1=O)(C)C
• Canonical SMILES: COc1cc2c(cc1O)CCN([C@@H]2C)/C(=C/1\C(=O)CC2C1C2(C)C)/C
• InChI: InChI=1S/C21H27NO3/c1-11-14-9-18(25-5)16(23)8-13(14)6-7-22(11)12(2)19-17(24)10-15-20(19)21(15,3)4/h8-9,11,15,20,23H,6-7,10H2,1-5H3/b19-12+/t11-,15?,20?/m1/s1
• InChIKey: KJMAECMWADQLQD-AHIRXRDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-{1-[(1R)-6-hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (2Z)-2-{1-[(1R)-6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164257204
• PubChem CID: 16399822

CALCULATED PROPERTIES

• Acid pKa: 9.975693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2712588
• LogD (pH = 7.4): 3.094015
• Log P: 3.1278174
• Molar Refractivity: 100.0507 cm^3
• Polarizability: 37.929493 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds