8WH

3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid

Created:2017-03-17
Last modified:  2017-09-13

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count57
Aromatic Bond Count17
2D diagram of 8WH

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Chemical Component Summary

Name3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)3-[[4-(2-morpholin-4-yl-4-oxidanylidene-3~{H}-quinolin-8-yl)-1,2,3-triazol-1-yl]methyl]benzoic acid
FormulaC23 H21 N5 O4
Molecular Weight431.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
SMILESOpenEye OEToolkits2.0.6c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5
Canonical SMILESCACTVS3.385 OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5
InChIInChI1.03 InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31)
InChIKeyInChI1.03 PJYOPNLTNBDQPR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137348761