QDT

2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate

Created: 2020-06-08
Last modified:  2020-09-23

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count58
Aromatic Bond Count16
2D diagram of QDT
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Chemical Component Summary

Name2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
Systematic Name (OpenEye OEToolkits)2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
FormulaC23 H23 N3 O5
Molecular Weight421.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4
SMILESOpenEye OEToolkits2.0.7CC(C)COC(=O)C1(CC1)c2nc3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC
Canonical SMILESCACTVS3.385 COc1ccc(n2nc(nc12)C3(CC3)C(=O)OCC(C)C)c4ccc5C(=O)OCc5c4
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)COC(=O)C1(CC1)c2nc3c(ccc(n3n2)c4ccc5c(c4)COC5=O)OC
InChIInChI1.03 InChI=1S/C23H23N3O5/c1-13(2)11-31-22(28)23(8-9-23)21-24-19-18(29-3)7-6-17(26(19)25-21)14-4-5-16-15(10-14)12-30-20(16)27/h4-7,10,13H,8-9,11-12H2,1-3H3
InChIKeyInChI1.03 LUUUHUYQTLUIDG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71611998