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4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydroisoquinolin-1-one
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ChemBase ID:
224809
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Molecular Formular:
C22H22N2O4
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Molecular Mass:
378.42108
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Monoisotopic Mass:
378.15795719
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SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cn(c(=O)c2c1cccc2)C
Canonical SMILES:
COc1cc2CN(CCc2cc1OC)C(=O)c1cn(C)c(=O)c2c1cccc2
InChI:
InChI=1S/C22H22N2O4/c1-23-13-18(16-6-4-5-7-17(16)21(23)25)22(26)24-9-8-14-10-19(27-2)20(28-3)11-15(14)12-24/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKey:
PBCVNNZRIRPDLH-UHFFFAOYSA-N
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Cite this record
CBID:224809 http://www.chembase.cn/molecule-224809.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydroisoquinolin-1-one
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IUPAC Traditional name
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4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylisoquinolin-1-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.1283853
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LogD (pH = 7.4)
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2.128421
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Log P
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2.1284215
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Molar Refractivity
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106.7959 cm3
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Polarizability
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40.25572 Å3
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Polar Surface Area
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59.08 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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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