J7R

~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide

Created: 2021-04-21
Last modified:  2022-07-20

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count61
Aromatic Bond Count17
2D diagram of J7R
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Chemical Component Summary

Name~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
FormulaC24 H24 Br N5 O4
Molecular Weight526.382
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O
SMILESOpenEye OEToolkits2.0.7CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br
Canonical SMILESCACTVS3.385 CNC(=O)c1cc(Br)cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[N](=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br
InChIInChI1.03 InChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1
InChIKeyInChI1.03 BPLNOSFMIIASSJ-UXHICEINSA-N

Related Resource References

Resource NameReference
PubChem 156774920