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

• ChemBase ID: 200788
• Molecular Formular: C31H42N2O5
• Molecular Mass: 522.67558
• Monoisotopic Mass: 522.30937245
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)CC
• InChI: InChI=1S/C31H42N2O5/c1-6-32(7-2)24-14-12-23(13-15-24)29-25-10-8-9-17-31(25,35)18-19-33(29)28(34)16-11-22-20-26(36-3)30(38-5)27(21-22)37-4/h11-16,20-21,25,29,35H,6-10,17-19H2,1-5H3/b16-11+/t25-,29-,31-/m0/s1
• InChIKey: UYBVBFZQKLNELJ-OORDCMLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256698
• PubChem CID: 16399711

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.093603
• LogD (pH = 7.4): 4.4826007
• Log P: 4.490707
• Molar Refractivity: 152.3754 cm^3
• Polarizability: 58.27964 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds