MBX

~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide

Created: 2015-11-10
Last modified:  2016-04-06

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count73
Aromatic Bond Count12
2D diagram of MBX
Toggle HydrogenToggle Labels

Chemical Component Summary

Name~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
FormulaC28 H34 N4 O3 S
Molecular Weight506.66
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
SMILESOpenEye OEToolkits2.0.4CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C
Canonical SMILESCACTVS3.385 C[C@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
Canonical SMILESOpenEye OEToolkits2.0.4 C[C@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C=C)C#N)CC(OC3)(C)C
InChIInChI1.03 InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1
InChIKeyInChI1.03 NFJHNJQFJCYWCB-OALUTQOASA-N

Related Resource References

Resource NameReference
PubChem 118987007