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

• ChemBase ID: 209175
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-30-21-15-17(10-11-20(21)27)23-19-9-5-6-12-24(19,29)13-14-26(23)16-22(28)25-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,19,23,27,29H,5-6,9,12-14,16H2,1H3,(H,25,28)/t19-,23-,24-/m0/s1
• InChIKey: IAJWLDIXDYBHTM-IGKWTDBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265085
• PubChem CID: 7093498

CALCULATED PROPERTIES

• Acid pKa: 9.925497
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3057885
• LogD (pH = 7.4): 2.7934048
• Log P: 3.0067832
• Molar Refractivity: 117.1786 cm^3
• Polarizability: 45.184395 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds