Structural Complex
Chemical ID: A1E05
IUPAC Name: 1-[(2~{S},5~{Z})-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-4-(phenylcarbonyl)-2-(phenylmethyl)piperazin-1-yl]ethanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccccc1)N1C[C@H](Cc2ccccc2)NC/C1=C/c1ccc2c(c1)OCO2
InChI: InChI=1S/C26H24N2O3/c29-26(21-9-5-2-6-10-21)28-17-22(13-19-7-3-1-4-8-19)27-16-23(28)14-20-11-12-24-25(15-20)31-18-30-24/h1-12,14-15,22,27H,13,16-18H2/b23-14-/t22-/m0/s1
InChI Key: AJWNRKOYAGVQAA-MQXJPVLKSA-N
Physiochemical Descriptor:
Formula: C29 H28 N2 O5
Molecular weight: 484.543
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 0
Rotatable Bonds: 7
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-[(2~{S},5~{Z})-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-4-(phenylcarbonyl)-2-(phenylmethyl)piperazin-1-yl]ethanone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H28N2O5/c1-20(32)30-17-25(14-22-15-26(34-2)28-27(16-22)35-19-36-28)31(29(33)23-11-7-4-8-12-23)18-24(30)13-21-9-5-3-6-10-21/h3-12,14-16,24H,13,17-19H2,1-2H3/b25-14-/t24-/m0/s1
InChIKey InChI 1.06 NOOJBZHDPURBGQ-RBNJWJBESA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(\C=C2\CN([C@H](CN2C(=O)c3ccccc3)Cc4ccccc4)C(C)=O)cc5OCOc15
SMILES CACTVS 3.385 COc1cc(C=C2CN([CH](CN2C(=O)c3ccccc3)Cc4ccccc4)C(C)=O)cc5OCOc15
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)N1C/C(=C/c2cc3c(c(c2)OC)OCO3)/N(C[C@@H]1Cc4ccccc4)C(=O)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CC(=Cc2cc3c(c(c2)OC)OCO3)N(CC1Cc4ccccc4)C(=O)c5ccccc5
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