(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(2,4-dimethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 199644
• Molecular Formular: C28H38N2O4
• Molecular Mass: 466.61232
• Monoisotopic Mass: 466.28315771
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccc(cc1OC)OC)CC
• InChI: InChI=1S/C28H38N2O4/c1-5-29(6-2)21-12-10-20(11-13-21)26-24-9-7-8-16-28(24,32)17-18-30(26)27(31)23-15-14-22(33-3)19-25(23)34-4/h10-15,19,24,26,32H,5-9,16-18H2,1-4H3/t24-,26-,28-/m0/s1
• InChIKey: DCXHUDGOYLHMAO-MPYJOUPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(2,4-dimethoxybenzoyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-(2,4-dimethoxybenzoyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255554
• PubChem CID: 16399443

CALCULATED PROPERTIES

• Acid pKa: 14.449721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7461896
• LogD (pH = 7.4): 4.135017
• Log P: 4.143121
• Molar Refractivity: 136.1665 cm^3
• Polarizability: 52.028076 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds