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1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione hydrobromide
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ChemBase ID:
200419
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Molecular Formular:
C17H22BrNO5
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Molecular Mass:
400.26428
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Monoisotopic Mass:
399.06813481
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SMILES and InChIs
SMILES:
c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC(=O)C.Br
Canonical SMILES:
COc1c2c(CCN(C2CC(=O)CC(=O)C)C)cc2c1OCO2.Br
InChI:
InChI=1S/C17H21NO5.BrH/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14;/h7,13H,4-6,8-9H2,1-3H3;1H
InChIKey:
FCRUSSQGAXRVQY-UHFFFAOYSA-N
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Cite this record
CBID:200419 http://www.chembase.cn/molecule-200419.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione hydrobromide
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IUPAC Traditional name
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1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione hydrobromide
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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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8.913323
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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1.0635064
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LogD (pH = 7.4)
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1.7097186
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Log P
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1.7463359
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Molar Refractivity
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84.0409 cm3
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Polarizability
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32.784195 Å3
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Polar Surface Area
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65.07 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent