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164256008 molecular structure
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(E)-N-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethylidene)hydroxylamine

ChemBase ID: 200098
Molecular Formular: C26H36N2O4
Molecular Mass: 440.57504
Monoisotopic Mass: 440.26750764
SMILES and InChIs

SMILES:
c12C(C/C(=N\O)/C3=CCC(CC3)CCC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
Canonical SMILES:
O/N=C(/C1=CCC(CC1)CCC=C(C)C)\CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
InChI:
InChI=1S/C26H36N2O4/c1-17(2)6-5-7-18-8-10-19(11-9-18)21(27-29)15-22-24-20(12-13-28(22)3)14-23-25(26(24)30-4)32-16-31-23/h6,10,14,18,22,29H,5,7-9,11-13,15-16H2,1-4H3/b27-21+
InChIKey:
PBRQQVMWXPODJH-SZXQPVLSSA-N

Cite this record

CBID:200098 http://www.chembase.cn/molecule-200098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethylidene)hydroxylamine
IUPAC Traditional name
(E)-N-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-[4-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethylidene)hydroxylamine
PubChem SID
164256008
PubChem CID
5904191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5904191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.300216  H Acceptors
H Donor LogD (pH = 5.5) 3.1703465 
LogD (pH = 7.4) 4.896912  Log P 5.444585 
Molar Refractivity 128.3967 cm3 Polarizability 49.381786 Å3
Polar Surface Area 63.52 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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