SID7969543   

GtoPdb Ligand ID: 5423

Synonyms: SID 7969543
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 105.09
Molecular weight 452.16
XLogP 3.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)C(Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2)C
Isomeric SMILES CCOC(=O)C(Oc1cccc2c1ccn(c2=O)CC(=O)Nc1ccc2c(c1)OCCO2)C
InChI InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,25,27)
InChI Key KWMBIIQCLUIHDI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl 2-[(2-{[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}-1-oxo-1,2-dihydroisoquinolin-5-yl)oxy]propanoate
Synonyms
SID 7969543
Database Links
CAS Registry No. 868224-64-0
ChEMBL Ligand CHEMBL259067
GtoPdb PubChem SID 178102076
PubChem CID 4076092
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SID 7969543
Cat. No. 3440