2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 201903
• Molecular Formular: C25H32N2O5
• Molecular Mass: 440.53198
• Monoisotopic Mass: 440.23112213
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(c(c1)OC)O)CCCC2)O
• InChI: InChI=1S/C25H32N2O5/c1-31-19-9-7-18(8-10-19)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)17-6-11-21(28)22(15-17)32-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-,25-/m0/s1
• InChIKey: SNTJTEVKGUJQCL-OPXMRZJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164257813
• PubChem CID: 16399956

CALCULATED PROPERTIES

• Acid pKa: 9.925454
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2064308
• LogD (pH = 7.4): 2.6581056
• Log P: 2.849112
• Molar Refractivity: 123.6418 cm^3
• Polarizability: 47.706543 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds