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

• ChemBase ID: 201694
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C25H32N2O4/c1-30-20-10-6-18(7-11-20)24-22-5-3-4-14-25(22,29)15-16-27(24)17-23(28)26-19-8-12-21(31-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/t22-,24-,25-/m0/s1
• InChIKey: MYLQMGNWRSZRBE-HVCNVCAESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257604
• PubChem CID: 7088315

CALCULATED PROPERTIES

• Acid pKa: 13.859196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2373382
• LogD (pH = 7.4): 2.8409345
• Log P: 3.1526773
• Molar Refractivity: 121.6609 cm^3
• Polarizability: 47.09517 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