571

5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium

Created: 2010-04-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count17
2D diagram of 571
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Chemical Component Summary

Name5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
Systematic Name (OpenEye OEToolkits)N-[5-[(2R)-2-hydroxy-2-phenyl-ethanoyl]-1,6-dihydropyrrolo[4,3-d]pyrazol-5-ium-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
FormulaC25 H27 N6 O3
Molecular Weight459.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C([N+]4=Cc1c(nnc1NC(=O)c2ccc(cc2)N3CCN(C)CC3)C4)C(O)c5ccccc5
SMILESCACTVS3.352CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+](=Cc34)C(=O)[CH](O)c5ccccc5
SMILESOpenEye OEToolkits1.6.1CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)C[N+](=C4)C(=O)C(c5ccccc5)O
Canonical SMILESCACTVS3.352 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+](=Cc34)C(=O)[C@H](O)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.6.1 CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)C[N+](=C4)C(=O)[C@@H](c5ccccc5)O
InChIInChI1.03 InChI=1S/C25H26N6O3/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)24(33)26-23-20-15-31(16-21(20)27-28-23)25(34)22(32)17-5-3-2-4-6-17/h2-10,15,22,32H,11-14,16H2,1H3,(H,26,28,33)/p+1/t22-/m1/s1
InChIKeyInChI1.03 FCLFBDYOCRVSHV-JOCHJYFZSA-O

Related Resource References

Resource NameReference
PubChem 49866522