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

• ChemBase ID: 200372
• Molecular Formular: C30H40N2O4
• Molecular Mass: 492.6496
• Monoisotopic Mass: 492.29880777
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+/t25-,29-,30-/m0/s1
• InChIKey: JUVWKLNEQWVVNU-RLWANCEXSA-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-dimethoxyphenyl)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-dimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164256282
• PubChem CID: 16399619

CALCULATED PROPERTIES

• Acid pKa: 14.449722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.2512736
• LogD (pH = 7.4): 4.640272
• Log P: 4.6483784
• Molar Refractivity: 145.9122 cm^3
• Polarizability: 55.762672 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds