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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
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ChemBase ID:
200098
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Molecular Formular:
C26H36N2O4
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Molecular Mass:
440.57504
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Monoisotopic Mass:
440.26750764
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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
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Cite this record
CBID:200098 http://www.chembase.cn/molecule-200098.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(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
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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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10.300216
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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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3.1703465
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LogD (pH = 7.4)
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4.896912
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Log P
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5.444585
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Molar Refractivity
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128.3967 cm3
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Polarizability
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49.381786 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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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
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