79T

2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide

Created: 2016-09-19
Last modified:  2016-10-26

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count60
Aromatic Bond Count19
2D diagram of 79T
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Chemical Component Summary

Name2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
Systematic Name (OpenEye OEToolkits)2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
FormulaC24 H24 N6 O2
Molecular Weight428.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
SMILESOpenEye OEToolkits2.0.5CN(C)C(=O)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N
Canonical SMILESCACTVS3.385 CN(C)C(=O)\C(=C/c1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
Canonical SMILESOpenEye OEToolkits2.0.5 CN(C)C(=O)C(=Cc1ccc(o1)c2nc3cnc4c(c3n2C5CCCCC5)cc[nH]4)C#N
InChIInChI1.03 InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-
InChIKeyInChI1.03 GJMZWYLOARVASY-QINSGFPZSA-N

Related Resource References

Resource NameReference
PubChem 137348579