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164280758 molecular structure
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N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

ChemBase ID: 224848
Molecular Formular: C21H22N2O4
Molecular Mass: 366.41038
Monoisotopic Mass: 366.15795719
SMILES and InChIs

SMILES:
c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(CCNC(=O)c2cn(C)c(=O)c3c2cccc3)ccc1OC
InChI:
InChI=1S/C21H22N2O4/c1-23-13-17(15-6-4-5-7-16(15)21(23)25)20(24)22-11-10-14-8-9-18(26-2)19(12-14)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)
InChIKey:
OSOUAXDDGINVBF-UHFFFAOYSA-N

Cite this record

CBID:224848 http://www.chembase.cn/molecule-224848.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
IUPAC Traditional name
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem SID
164280758
PubChem CID
20969382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20969382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.997936  H Acceptors
H Donor LogD (pH = 5.5) 2.153492 
LogD (pH = 7.4) 2.153518  Log P 2.1535182 
Molar Refractivity 103.3446 cm3 Polarizability 39.146217 Å3
Polar Surface Area 67.87 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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INTERNET

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