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(1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde
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ChemBase ID:
169426
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Molecular Formular:
C18H23NO2
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Molecular Mass:
285.38072
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Monoisotopic Mass:
285.17287898
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SMILES and InChIs
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
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Cite this record
CBID:169426 http://www.chembase.cn/molecule-169426.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline-2-carbaldehyde
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IUPAC Traditional name
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(1S)-1-[(4-methoxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
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Synonyms
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(S)-3,4,5,6,7,8-Hexahydro-1-[(4-methoxyphenyl)methyl]-2(1H)-isoquinolinecarboxaldehyde
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(+)-3,4,5,6,7,8-hexahydro-1-(p-methoxybenzyl)-2(1H)-Isoquinolinecarboxaldehyde
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N-Formyl Octabase
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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2.8400786
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LogD (pH = 7.4)
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2.8400812
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Log P
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2.8400812
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Molar Refractivity
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84.3382 cm3
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Polarizability
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32.613953 Å3
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Polar Surface Area
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29.54 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent