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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
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ChemBase ID:
200296
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Molecular Formular:
C25H36N2O4
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Molecular Mass:
428.56434
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Monoisotopic Mass:
428.26750764
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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
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Cite this record
CBID:200296 http://www.chembase.cn/molecule-200296.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.834894
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.8959513
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LogD (pH = 7.4)
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4.6232285
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Log P
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5.207775
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Molar Refractivity
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125.572 cm3
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Polarizability
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48.269093 Å3
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Polar Surface Area
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63.52 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Z/E
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent