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164256052 molecular structure
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2-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-hexylacetamide

ChemBase ID: 200142
Molecular Formular: C24H36N2O4
Molecular Mass: 416.55364
Monoisotopic Mass: 416.26750764
SMILES and InChIs

SMILES:
N1(C(c2cc3c(OCO3)cc2)C2C(CC1)(O)CCCC2)CC(=O)NCCCCCC
Canonical SMILES:
CCCCCCNC(=O)CN1CCC2(C(C1c1ccc3c(c1)OCO3)CCCC2)O
InChI:
InChI=1S/C24H36N2O4/c1-2-3-4-7-13-25-22(27)16-26-14-12-24(28)11-6-5-8-19(24)23(26)18-9-10-20-21(15-18)30-17-29-20/h9-10,15,19,23,28H,2-8,11-14,16-17H2,1H3,(H,25,27)
InChIKey:
BIROQCBOOCIHGW-UHFFFAOYSA-N

Cite this record

CBID:200142 http://www.chembase.cn/molecule-200142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-hexylacetamide
IUPAC Traditional name
2-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-hexylacetamide
PubChem SID
164256052
PubChem CID
5226167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5226167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.409348  H Acceptors
H Donor LogD (pH = 5.5) 1.5343467 
LogD (pH = 7.4) 3.0533335  Log P 3.2867212 
Molar Refractivity 116.0186 cm3 Polarizability 45.993145 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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