(2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 199932
• Molecular Formular: C29H38N2O3
• Molecular Mass: 462.62362
• Monoisotopic Mass: 462.28824309
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(cc1)OC)CC
• InChI: InChI=1S/C29H38N2O3/c1-4-30(5-2)24-14-12-23(13-15-24)28-26-8-6-7-19-29(26,33)20-21-31(28)27(32)18-11-22-9-16-25(34-3)17-10-22/h9-18,26,28,33H,4-8,19-21H2,1-3H3/b18-11+/t26-,28-,29-/m0/s1
• InChIKey: SZGUWLDVMTURRF-FUIXUGOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164255842
• PubChem CID: 16399514

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4089446
• LogD (pH = 7.4): 4.7979436
• Log P: 4.8060493
• Molar Refractivity: 139.449 cm^3
• Polarizability: 53.252464 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds