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6,7-dimethoxy-3-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
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ChemBase ID:
104843
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Molecular Formular:
C21H21NO6
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Molecular Mass:
383.39454
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Monoisotopic Mass:
383.1368874
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SMILES and InChIs
SMILES:
COc1c(OC)c2c(cc1)C(OC2=O)C1N(C)CCc2c1cc1OCOc1c2
Canonical SMILES:
COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2
InChI:
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
InChIKey:
JZUTXVTYJDCMDU-UHFFFAOYSA-N
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Cite this record
CBID:104843 http://www.chembase.cn/molecule-104843.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6,7-dimethoxy-3-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
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IUPAC Traditional name
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6,7-dimethoxy-3-{6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3H-2-benzofuran-1-one
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Synonyms
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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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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14.781298
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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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0.8118249
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LogD (pH = 7.4)
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2.4206343
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Log P
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2.7383814
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Molar Refractivity
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100.6129 cm3
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Polarizability
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39.22748 Å3
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Polar Surface Area
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66.46 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent