2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetonitrile

• ChemBase ID: 199440
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@H]1(c2c(cc(cc2)OC)OC)[C@H]2[C@](CCN1CC#N)(O)CCCC2
• Canonical SMILES: N#CCN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C19H26N2O3/c1-23-14-6-7-15(17(13-14)24-2)18-16-5-3-4-8-19(16,22)9-11-21(18)12-10-20/h6-7,13,16,18,22H,3-5,8-9,11-12H2,1-2H3/t16-,18-,19-/m0/s1
• InChIKey: JNNJEVXFLCNFBA-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetonitrile
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]acetonitrile

Database IDs

• PubChem SID: 164255350
• PubChem CID: 7086892

CALCULATED PROPERTIES

• Acid pKa: 14.451121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6885269
• LogD (pH = 7.4): 1.775101
• Log P: 1.7763243
• Molar Refractivity: 92.3629 cm^3
• Polarizability: 36.148815 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds