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

• ChemBase ID: 210072
• Molecular Formular: C28H38N2O5
• Molecular Mass: 482.61172
• Monoisotopic Mass: 482.27807233
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31)/t21-,26-,28-/m0/s1
• InChIKey: MGXWFQMOWOODPK-PTJQVGQKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265982
• PubChem CID: 16403102

CALCULATED PROPERTIES

• Acid pKa: 13.575714
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.556885
• LogD (pH = 7.4): 3.88901
• Log P: 4.0218487
• Molar Refractivity: 138.2065 cm^3
• Polarizability: 53.147552 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