7EK

5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

Created:2016-10-14
Last modified:  2017-10-18

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count2
Bond Count83
Aromatic Bond Count11
2D diagram of 7EK
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Chemical Component Summary

Name5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)5-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
FormulaC28 H42 N6 O4
Molecular Weight526.671
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(COC)CCc3c(C(N(CC(C)C)C2CNCC(C(N1CCOCC1)=O)C2)=O)nnn3c4ccccc4
SMILESCACTVS3.385COCCCCc1n(nnc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)c4ccccc4
SMILESOpenEye OEToolkits2.0.6CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
Canonical SMILESCACTVS3.385 COCCCCc1n(nnc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3c(n(nn3)c4ccccc4)CCCCOC
InChIInChI1.03 InChI=1S/C28H42N6O4/c1-21(2)20-33(24-17-22(18-29-19-24)27(35)32-12-15-38-16-13-32)28(36)26-25(11-7-8-14-37-3)34(31-30-26)23-9-5-4-6-10-23/h4-6,9-10,21-22,24,29H,7-8,11-20H2,1-3H3/t22-,24+/m1/s1
InChIKeyInChI1.03 SEGBKNMSWABOBA-VWNXMTODSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4129081
PubChem 58355269
ChEMBL CHEMBL4129081