7EJ

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

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

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count2
Bond Count85
Aromatic Bond Count11
2D diagram of 7EJ
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Chemical Component Summary

Name1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
Systematic Name (OpenEye OEToolkits)1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-5-phenyl-pyrrole-2-carboxamide
FormulaC30 H44 N4 O4
Molecular Weight524.695
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC
SMILESCACTVS3.385COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
SMILESOpenEye OEToolkits2.0.6CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4
Canonical SMILESCACTVS3.385 COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4
InChIInChI1.03 InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1
InChIKeyInChI1.03 URICGOHQZDVMJG-FTJBHMTQSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4128929
PubChem 58355693
ChEMBL CHEMBL4128929