(2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one

• ChemBase ID: 198684
• Molecular Formular: C29H36N2O4
• Molecular Mass: 476.60714
• Monoisotopic Mass: 476.26750764
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/b15-9+/t24-,28-,29-/m0/s1
• InChIKey: JVVADJZDSMGGOB-YNYMUITPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(2H-1,3-benzodioxol-5-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164254594
• PubChem CID: 16399227

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.18985
• LogD (pH = 7.4): 4.5788484
• Log P: 4.586954
• Molar Refractivity: 138.7527 cm^3
• Polarizability: 53.186787 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds