2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 200943
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c1-28-19-10-8-18(9-11-19)22-20-7-3-4-12-23(20,27)13-16-25(22)17-21(26)24-14-5-2-6-15-24/h8-11,20,22,27H,2-7,12-17H2,1H3/t20-,22-,23-/m0/s1
• InChIKey: LHMSIOPVCHUMCJ-PMVMPFDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-1-(piperidin-1-yl)ethanone

Database IDs

• PubChem SID: 164256853
• PubChem CID: 7087992

CALCULATED PROPERTIES

• Acid pKa: 14.451311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02529278
• LogD (pH = 7.4): 1.7699791
• Log P: 2.3668222
• Molar Refractivity: 110.678 cm^3
• Polarizability: 43.474567 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds