2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide

• ChemBase ID: 203001
• Molecular Formular: C27H36N2O4
• Molecular Mass: 452.58574
• Monoisotopic Mass: 452.26750764
• SMILES: N1(C(c2c(cc(cc2)OC)OC)C2C(CC1)(O)CCCC2)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(CCC2(C1CCCC2)O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30)
• InChIKey: SWUSAVNHNHUGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide

Database IDs

• PubChem SID: 164258911
• PubChem CID: 3843562

CALCULATED PROPERTIES

• Acid pKa: 13.47672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6005993
• LogD (pH = 7.4): 4.012122
• Log P: 4.17952
• Molar Refractivity: 131.7433 cm^3
• Polarizability: 50.625214 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds