0JL

3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one

Created:2012-01-23
Last modified:  2012-01-23

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count59
Aromatic Bond Count21
2D diagram of 0JL

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Chemical Component Summary

Name3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
Systematic Name (OpenEye OEToolkits)3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-(3-methyl-1,2-thiazol-5-yl)-[1,2,3]triazolo[4,5-c]pyridin-4-one
FormulaC23 H22 N6 O3 S
Molecular Weight462.524
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
SMILESCACTVS3.370COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
SMILESOpenEye OEToolkits1.7.6Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
Canonical SMILESCACTVS3.370 COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
InChIInChI1.03 InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyInChI1.03 ACDVIHRBYWUYPZ-HNNXBMFYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2029678
PubChem 44473400
ChEMBL CHEMBL2029678