5ML

3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide

Created:2015-10-22
Last modified:  2015-11-04

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count65
Aromatic Bond Count23
2D diagram of 5ML

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Chemical Component Summary

Name3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
Systematic Name (OpenEye OEToolkits)3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
FormulaC28 H28 N4 O
Molecular Weight436.548
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
SMILESOpenEye OEToolkits2.0.4Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4cc5ccccc5nc4
InChIInChI1.03 InChI=1S/C28H28N4O/c1-20-6-5-8-23(16-20)28(33)30-26-18-21(10-11-27(26)32-14-12-31(2)13-15-32)24-17-22-7-3-4-9-25(22)29-19-24/h3-11,16-19H,12-15H2,1-2H3,(H,30,33)
InChIKeyInChI1.03 SGTMEYAZQRHDJV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3798573
PubChem 91995965
ChEMBL CHEMBL3798573