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164256206 molecular structure
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N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-ylidene)hydroxylamine

ChemBase ID: 200296
Molecular Formular: C25H36N2O4
Molecular Mass: 428.56434
Monoisotopic Mass: 428.26750764
SMILES and InChIs

SMILES:
c12C(CC(=NO)C(CC=C(C)C)CC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
Canonical SMILES:
ON=C(C(CC=C(C)C)CC=C(C)C)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
InChI:
InChI=1S/C25H36N2O4/c1-16(2)7-9-18(10-8-17(3)4)20(26-28)14-21-23-19(11-12-27(21)5)13-22-24(25(23)29-6)31-15-30-22/h7-8,13,18,21,28H,9-12,14-15H2,1-6H3
InChIKey:
DXIVGIUXGUGYMH-UHFFFAOYSA-N

Cite this record

CBID:200296 http://www.chembase.cn/molecule-200296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-ylidene)hydroxylamine
IUPAC Traditional name
N-(1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-ylidene)hydroxylamine
PubChem SID
164256206
PubChem CID
3778686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3778686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.834894  H Acceptors
H Donor LogD (pH = 5.5) 2.8959513 
LogD (pH = 7.4) 4.6232285  Log P 5.207775 
Molar Refractivity 125.572 cm3 Polarizability 48.269093 Å3
Polar Surface Area 63.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Z/E 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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