FJD

3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM

Created:2011-01-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count59
Chiral Atom Count4
Bond Count63
Aromatic Bond Count11
2D diagram of FJD
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Chemical Component Summary

Name3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM
Systematic Name (OpenEye OEToolkits)3-[(3aS,4R,5S,8aS,8bR)-4-[5-(5-chlorothiophen-2-yl)-1,3-oxazol-2-yl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
FormulaC22 H28 Cl N4 O3 S
Molecular Weight464.001
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4oc(cn4)c5sc(Cl)cc5
SMILESOpenEye OEToolkits1.6.1C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4ncc(o4)c5ccc(s5)Cl
Canonical SMILESCACTVS3.352 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4oc(cn4)c5sc(Cl)cc5
Canonical SMILESOpenEye OEToolkits1.6.1 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4ncc(o4)c5ccc(s5)Cl
InChIInChI1.03 InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)17-13-6-4-9-25(13)19(18(17)22(26)29)20-24-12-14(30-20)15-7-8-16(23)31-15/h7-8,12-13,17-19H,4-6,9-11H2,1-3H3/q+1/t13-,17-,18-,19+/m0/s1
InChIKeyInChI1.03 AYOZEWNCAPQIAE-ZQEOTTOMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4283525
PubChem 54751669
ChEMBL CHEMBL4283525