OJA

1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE

Created:2016-01-14
Last modified:  2016-01-27

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count76
Aromatic Bond Count16
2D diagram of OJA

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Chemical Component Summary

Name1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE
Systematic Name (OpenEye OEToolkits)1-[3-(5-fluoranyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
FormulaC28 H38 F N5
Molecular Weight463.633
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1
SMILESOpenEye OEToolkits1.7.6CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(ccc5[nH]4)F
Canonical SMILESCACTVS3.385 CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(ccc5[nH]4)F
InChIInChI1.03 InChI=1S/C28H38FN5/c1-21(2)33-16-14-32(15-17-33)13-10-30-25-8-11-34(12-9-25)26-5-3-4-22(19-26)28-20-23-18-24(29)6-7-27(23)31-28/h3-7,18-21,25,30-31H,8-17H2,1-2H3
InChIKeyInChI1.03 LZHXZCVDLATFAR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4280125
PubChem 114286471
ChEMBL CHEMBL4280125