79S

(2~{S})-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]propanamide

Created: 2016-09-19
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count3
Bond Count65
Aromatic Bond Count19
2D diagram of 79S
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Chemical Component Summary

Name(2~{S})-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]propanamide
Systematic Name (OpenEye OEToolkits)(2~{S})-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]propanamide
FormulaC25 H28 N6 O2
Molecular Weight444.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CCCC[CH]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[CH](C#N)C(=O)N(C)C)cc5
SMILESOpenEye OEToolkits2.0.5CC1CCCCC1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)CC(C#N)C(=O)N(C)C
Canonical SMILESCACTVS3.385 C[C@@H]1CCCC[C@@H]1n2c(nc3cnc4[nH]ccc4c23)c5oc(C[C@@H](C#N)C(=O)N(C)C)cc5
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@@H]1CCCC[C@@H]1n2c3c4cc[nH]c4ncc3nc2c5ccc(o5)C[C@@H](C#N)C(=O)N(C)C
InChIInChI1.03 InChI=1S/C25H28N6O2/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/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1
InChIKeyInChI1.03 AMJNKQADUVRGCR-GUXCAODWSA-N

Related Resource References

Resource NameReference
PubChem 122197586