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

• ChemBase ID: 199961
• Molecular Formular: C26H34N2O5
• Molecular Mass: 454.55856
• Monoisotopic Mass: 454.2467722
• SMILES: N1([C@@H](c2c(cc(cc2)OC)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(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C26H34N2O5/c1-31-19-9-7-18(8-10-19)27-24(29)17-28-15-14-26(30)13-5-4-6-22(26)25(28)21-12-11-20(32-2)16-23(21)33-3/h7-12,16,22,25,30H,4-6,13-15,17H2,1-3H3,(H,27,29)/t22-,25-,26-/m0/s1
• InChIKey: VUVNSUMJMLJMSK-HRNNMHKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255871
• PubChem CID: 16399523

CALCULATED PROPERTIES

• Acid pKa: 13.859159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5109252
• LogD (pH = 7.4): 2.8568192
• Log P: 2.995006
• Molar Refractivity: 128.1241 cm^3
• Polarizability: 49.616215 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds