79R

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

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

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count2
Bond Count63
Aromatic Bond Count19
2D diagram of 79R
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Chemical Component Summary

Name(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide
FormulaC25 H26 N6 O2
Molecular Weight442.513
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)C=C(C#N)C(=O)N(C)C
SMILESOpenEye OEToolkits2.0.5CC1CCCCC1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)C=C(C#N)C(=O)N(C)C
Canonical SMILESCACTVS3.385 C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(cc5)\C=C(C#N)/C(=O)N(C)C
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)/C=C(/C#N)\C(=O)N(C)C
InChIInChI1.03 InChI=1S/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12-/t15-,20+/m1/s1
InChIKeyInChI1.03 LVVYJCDRPPCFEQ-YXEVWGHGSA-N

Related Resource References

Resource NameReference
PubChem 122197585