2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 200937
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[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]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C25H30N2O5/c1-30-19-8-6-18(7-9-19)26-23(28)15-27-13-12-25(29)11-3-2-4-20(25)24(27)17-5-10-21-22(14-17)32-16-31-21/h5-10,14,20,24,29H,2-4,11-13,15-16H2,1H3,(H,26,28)/t20-,24-,25-/m0/s1
• InChIKey: BVNRRQKOVUQHSQ-OPXMRZJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

Database IDs

• PubChem SID: 164256847
• PubChem CID: 16399745

CALCULATED PROPERTIES

• Acid pKa: 13.859194
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.342
• LogD (pH = 7.4): 2.761936
• Log P: 2.933582
• Molar Refractivity: 120.9646 cm^3
• Polarizability: 47.049713 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds