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164280719 molecular structure
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4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydroisoquinolin-1-one

ChemBase ID: 224809
Molecular Formular: C22H22N2O4
Molecular Mass: 378.42108
Monoisotopic Mass: 378.15795719
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

Cite this record

CBID:224809 http://www.chembase.cn/molecule-224809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylisoquinolin-1-one
PubChem SID
164280719
PubChem CID
52905336

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1283853  LogD (pH = 7.4) 2.128421 
Log P 2.1284215  Molar Refractivity 106.7959 cm3
Polarizability 40.25572 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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