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162214530 molecular structure
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1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethan-1-one

ChemBase ID: 120177
Molecular Formular: C14H17NO4
Molecular Mass: 263.28908
Monoisotopic Mass: 263.11575803
SMILES and InChIs

SMILES:
c12c(c(c3c(c1OC)OCO3)C(=O)C)CCN(C2)C
Canonical SMILES:
COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)C
InChI:
InChI=1S/C14H17NO4/c1-8(16)11-9-4-5-15(2)6-10(9)12(17-3)14-13(11)18-7-19-14/h4-7H2,1-3H3
InChIKey:
SDIUACANJHMTBM-UHFFFAOYSA-N

Cite this record

CBID:120177 http://www.chembase.cn/molecule-120177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethan-1-one
IUPAC Traditional name
1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}ethanone
Synonyms
1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)ethanone
PubChem SID
162214530
PubChem CID
906457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 906457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.655  H Acceptors
H Donor LogD (pH = 5.5) 0.28191885 
LogD (pH = 7.4) 0.9565664  Log P 0.9777408 
Molar Refractivity 70.5432 cm3 Polarizability 27.155542 Å3
Polar Surface Area 48.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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