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

• ChemBase ID: 200652
• Molecular Formular: C28H36N2O2
• Molecular Mass: 432.59764
• Monoisotopic Mass: 432.2776784
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccccc1)CC
• InChI: InChI=1S/C28H36N2O2/c1-3-29(4-2)24-16-14-23(15-17-24)27-25-12-8-9-19-28(25,32)20-21-30(27)26(31)18-13-22-10-6-5-7-11-22/h5-7,10-11,13-18,25,27,32H,3-4,8-9,12,19-21H2,1-2H3/b18-13+/t25-,27-,28-/m0/s1
• InChIKey: IYFBLMBSWRSJAH-NXLRRWCWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256562
• PubChem CID: 7069669

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.566616
• LogD (pH = 7.4): 4.9556146
• Log P: 4.963721
• Molar Refractivity: 132.9858 cm^3
• Polarizability: 50.752693 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds