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164265930 molecular structure
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methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-(pyridin-3-yl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

ChemBase ID: 210020
Molecular Formular: C24H21N3O6
Molecular Mass: 447.44004
Monoisotopic Mass: 447.14303541
SMILES and InChIs

SMILES:
c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C(=O)OC)N)C)Cc1cc2c(OCO2)cc1
Canonical SMILES:
COC(=O)C1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C24H21N3O6/c1-13-8-18-20(23(28)27(13)11-14-5-6-16-17(9-14)32-12-31-16)19(15-4-3-7-26-10-15)21(22(25)33-18)24(29)30-2/h3-10,19H,11-12,25H2,1-2H3
InChIKey:
AAAKNWZKGIPFED-UHFFFAOYSA-N

Cite this record

CBID:210020 http://www.chembase.cn/molecule-210020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-(pyridin-3-yl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
IUPAC Traditional name
methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-(pyridin-3-yl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem SID
164265930
PubChem CID
4672167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4672167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4643223  LogD (pH = 7.4) 1.5399541 
Log P 1.541029  Molar Refractivity 129.2947 cm3
Polarizability 45.25067 Å3 Polar Surface Area 113.21 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

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