YD3

8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one

Created:2015-07-11
Last modified:  2015-08-12

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count74
Aromatic Bond Count12
2D diagram of YD3

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Chemical Component Summary

Name8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
Systematic Name (OpenEye OEToolkits)8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-quinolin-2-one
FormulaC27 H34 N4 O4 S
Molecular Weight510.648
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Cc1cncc(c1)c2ccc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
SMILESOpenEye OEToolkits1.7.6Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)NC4CCNCC4OCC5CCS(=O)(=O)CC5
Canonical SMILESCACTVS3.385 Cc1cncc(c1)c2ccc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c5NC(=O)C(=Cc25)C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(cnc1)c2ccc(c3c2C=C(C(=O)N3)C)N[C@@H]4CCNC[C@H]4OCC5CCS(=O)(=O)CC5
InChIInChI1.03 InChI=1S/C27H34N4O4S/c1-17-11-20(14-29-13-17)21-3-4-24(26-22(21)12-18(2)27(32)31-26)30-23-5-8-28-15-25(23)35-16-19-6-9-36(33,34)10-7-19/h3-4,11-14,19,23,25,28,30H,5-10,15-16H2,1-2H3,(H,31,32)/t23-,25-/m1/s1
InChIKeyInChI1.03 KXXIBIBXJMYWNL-ILBGXUMGSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3590405
PubChem 91826679
ChEMBL CHEMBL3590405