J7O

5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide

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

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count75
Aromatic Bond Count23
2D diagram of J7O
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Chemical Component Summary

Name5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide
Systematic Name (OpenEye OEToolkits)5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide
FormulaC31 H28 Br N5 O5
Molecular Weight630.489
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNC(=O)c1cc(Br)cc(c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O
SMILESOpenEye OEToolkits2.0.7CNC(=O)c1cc(cc(c1N2CCC3(C2)CN(CC3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br
Canonical SMILESCACTVS3.385 CNC(=O)c1cc(Br)cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits2.0.7 CNC(=O)c1cc(cc(c1N2CC[C@]3(C2)CN(C[C@@H]3c4ccccc4)C(=O)c5cncc6c5ccc(c6)O)[N+](=O)[O-])Br
InChIInChI1.03 InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m1/s1
InChIKeyInChI1.03 CFAZYCDVXXGVDB-NEEKEDPPSA-N

Related Resource References

Resource NameReference
PubChem 164513358