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213135-54-7 molecular structure
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(3S,4aS,8aS)-N-(1-hydroxy-2-methylpropan-2-yl)-decahydroisoquinoline-3-carboxamide

ChemBase ID: 165490
Molecular Formular: C14H26N2O2
Molecular Mass: 254.36844
Monoisotopic Mass: 254.19942808
SMILES and InChIs

SMILES:
C1CC[C@H]2[C@@H](C1)C[C@H](NC2)C(=O)NC(CO)(C)C
Canonical SMILES:
OCC(NC(=O)[C@H]1NC[C@@H]2[C@H](C1)CCCC2)(C)C
InChI:
InChI=1S/C14H26N2O2/c1-14(2,9-17)16-13(18)12-7-10-5-3-4-6-11(10)8-15-12/h10-12,15,17H,3-9H2,1-2H3,(H,16,18)/t10-,11+,12-/m0/s1
InChIKey:
DNCQVDWVNKMOOB-TUAOUCFPSA-N

Cite this record

CBID:165490 http://www.chembase.cn/molecule-165490.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4aS,8aS)-N-(1-hydroxy-2-methylpropan-2-yl)-decahydroisoquinoline-3-carboxamide
IUPAC Traditional name
(3S,4aS,8aS)-N-(1-hydroxy-2-methylpropan-2-yl)-decahydroisoquinoline-3-carboxamide
Synonyms
(3S,4aS,8aS)-Decahydro-N-(2-hydroxy-1,1-dimethylethyl)-3-isoquinolinecarboxamide
(3S,4aS,8aS)-Decahydro-N-(2-hydroxy-1,1-dimethylethyl)-3-isoquinolinecarboxamide
CAS Number
213135-54-7
PubChem SID
162259623
PubChem CID
29976770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D212090 external link Add to cart
PubChem 29976770 external link
Data Source Data ID Price
TRC
D212090 external link Add to cart Please log in.
Data Source Data ID
PubChem 29976770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.126872  H Acceptors
H Donor LogD (pH = 5.5) -2.2244954 
LogD (pH = 7.4) -0.81393456  Log P 0.84861374 
Molar Refractivity 71.1535 cm3 Polarizability 28.413034 Å3
Polar Surface Area 61.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D212090 external link
An intermediate in the synthesis for the metabolite of Nelfinavir

REFERENCES

REFERENCES

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  • • Chong, K; J. Med. Chem., 36, 2575 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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