JZJ

(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline

Created:2009-10-05
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count1
Bond Count41
Aromatic Bond Count18
2D diagram of JZJ

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Chemical Component Summary

Name(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
Systematic Name (OpenEye OEToolkits)(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
FormulaC18 H16 Br N3
Molecular Weight354.244
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
SMILESCACTVS3.352Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br
Canonical SMILESCACTVS3.352 Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br
InChIInChI1.03 InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1
InChIKeyInChI1.03 ZBOUSWQJXIKQSX-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 44462703
ChEMBL CHEMBL1233784