3A7

(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal

Created:2014-07-15
Last modified:  2015-02-18

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count4
Bond Count62
Aromatic Bond Count11
2D diagram of 3A7
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Chemical Component Summary

Name(2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(3S,4aR,8aS)-2-(4-bromophenyl)carbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal
FormulaC23 H29 Br N4 O2
Molecular Weight473.406
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4
SMILESCACTVS3.385Brc1ccc(cc1)C(=O)N2C[CH]3CCCC[CH]3C[CH]2CN[CH](Cc4[nH]cnc4)C=O
SMILESOpenEye OEToolkits1.9.2c1cc(ccc1C(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O)Br
Canonical SMILESCACTVS3.385 Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(ccc1C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O)Br
InChIInChI1.03 InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1
InChIKeyInChI1.03 SKLHMRHVVDDIOX-UBBRYJJRSA-N

Related Resource References

Resource NameReference
PubChem 90478331
ChEMBL CHEMBL3402618