Structural Complex
Chemical ID: A1EYJ
IUPAC Name: ACT-451840
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C([C@H](Cc1ccccc1)N(Cc1ccc(N2CCNCC2)cc1)C(=O)/C=C\c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChI: InChI=1S/C40H45N5O2/c46-39(21-18-33-10-4-1-5-11-33)45(32-36-16-19-37(20-17-36)43-24-22-41-23-25-43)38(30-34-12-6-2-7-13-34)40(47)44-28-26-42(27-29-44)31-35-14-8-3-9-15-35/h1-21,38,41H,22-32H2/b21-18-/t38-/m0/s1
InChI Key: HBWZKUGWKRRGRF-OWVXRFQWSA-N
Physiochemical Descriptor:
Formula: C47 H54 N6 O3
Molecular weight: 750.970
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 12
Heavy Atoms: 56
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 3-(4-~{tert}-butylphenyl)-~{N}-[(2~{S})-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxidanylidene-3-phenyl-propan-2-yl]-~{N}-[[4-(4-ethanoylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/t44-/m0/s1
InChIKey InChI 1.06 BQZUYCCCNXOADJ-SJARJILFSA-N
SMILES_CANONICAL CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(CN([C@@H](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)\C=C/c6ccc(cc6)C(C)(C)C)cc2
SMILES CACTVS 3.385 CC(=O)N1CCN(CC1)c2ccc(CN([CH](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C)cc2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)c2ccc(cc2)CN([C@@H](Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)c2ccc(cc2)CN(C(Cc3ccccc3)C(=O)N4CCN(CC4)Cc5ccc(cc5)C#N)C(=O)C=Cc6ccc(cc6)C(C)(C)C
Chemical Database Mapping
Database Reference ID
PubChem 67322834
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