6CH

[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate

Created:2016-04-05
Last modified:  2017-06-28

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count65
Aromatic Bond Count11
2D diagram of 6CH

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Chemical Component Summary

Name[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
Systematic Name (OpenEye OEToolkits)[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate
FormulaC23 H32 N4 O3
Molecular Weight412.525
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4
SMILESOpenEye OEToolkits2.0.4CCCNC(=O)OCC1CC2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC
Canonical SMILESCACTVS3.385 CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4
Canonical SMILESOpenEye OEToolkits2.0.4 CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(cc4)OC
InChIInChI1.03 InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1
InChIKeyInChI1.03 WHTNZQHPDMCEMQ-NSHGMRRFSA-N

Related Resource References

Resource NameReference
PubChem 40779121