Structural Complex
Chemical ID: R6R
IUPAC Name: N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2H-indazol-5-yl}-3-nitrobenzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1ccccc1
InChI: InChI=1S/C27H25N5O3/c33-25(30-13-15-31(16-14-30)27(35)21-9-5-2-6-10-21)19-32-18-22-17-23(11-12-24(22)29-32)28-26(34)20-7-3-1-4-8-20/h1-12,17-18H,13-16,19H2,(H,28,34)
InChI Key: WSJVIESTXXUKJH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C27 H24 N6 O5
Molecular weight: 512.517
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-{2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-2H-indazol-5-yl}-3-nitrobenzamide
OpenEye OEToolkits 3.1.0.0 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 [O-][N+](=O)c1cccc(c1)C(=O)Nc1cc2cn(nc2cc1)CC(=O)N1CCN(CC1)C(=O)c1ccccc1
InChI InChI 1.06 InChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35)
InChIKey InChI 1.06 TUROMDAKFFLACO-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc3nn(CC(=O)N4CCN(CC4)C(=O)c5ccccc5)cc3c2
SMILES CACTVS 3.385 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc3nn(CC(=O)N4CCN(CC4)C(=O)c5ccccc5)cc3c2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)[N+](=O)[O-]
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)Cn3cc4cc(ccc4n3)NC(=O)c5cccc(c5)[N+](=O)[O-]
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