(1S)-1-{[4-(2H3)methoxyphenyl]methyl}-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde

• ChemBase ID: 169427
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: C1CCC2=C(C1)[C@@H](N(CC2)C=O)Cc1ccc(cc1)OC
• Canonical SMILES: O=CN1CCC2=C([C@@H]1Cc1ccc(cc1)OC)CCCC2
• InChI: InChI=1S/C18H23NO2/c1-21-16-8-6-14(7-9-16)12-18-17-5-3-2-4-15(17)10-11-19(18)13-20/h6-9,13,18H,2-5,10-12H2,1H3/t18-/m0/s1
• InChIKey: XSOPBBOEINVWML-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-{[4-(^2H₃)methoxyphenyl]methyl}-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde
• IUPAC Traditional name: (1S)-1-{[4-(^2H₃)methoxyphenyl]methyl}-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
• Synonyms: (S)-3,4,5,6,7,8-Hexahydro-1-[[4-(methoxy-d3)phenyl]methyl]-2(1H)-isoquinolinecarboxaldehyde-d3; (+)-3,4,5,6,7,8-hexahydro-1-[p-(methoxy-d3)benzyl]-2(1H)-Isoquinolinecarboxaldehyde; N-Formyl Octabase-d3

Database IDs

• PubChem SID: 162263559
• PubChem CID: 71316960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8400786
• LogD (pH = 7.4): 2.8400812
• Log P: 2.8400812
• Molar Refractivity: 84.3382 cm^3
• Polarizability: 32.615017 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F700892

Labelled N-Formyl Octabase. N-Formyl Octabase is used in the synthertic preparation of morphinans and isoquinoline alkaloids.

REFERENCES

• Kitamura, M. et al.: Tetrahed. Lett., 28, 4829 (1987)