Structural Complex
Chemical ID: A1CTK
IUPAC Name: 2-(4-{[(3S)-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl}-2-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cn1cnc2c(CN3CC[C@H](N4CCCCC4)C3)cccc21)Nc1ccccc1
InChI: InChI=1S/C25H31N5O/c31-24(27-21-9-3-1-4-10-21)18-30-19-26-25-20(8-7-11-23(25)30)16-28-15-12-22(17-28)29-13-5-2-6-14-29/h1,3-4,7-11,19,22H,2,5-6,12-18H2,(H,27,31)/t22-/m0/s1
InChI Key: ISVUWNQGQKRHMX-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C27 H29 Cl3 N6 O
Molecular weight: 559.918
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 7
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 2-(4-{[(3S)-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl}-2-methyl-1H-1,3-benzimidazol-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits 3.1.0.0 2-[4-[[(3~{S})-3-(4-cyanopiperidin-1-yl)pyrrolidin-1-yl]methyl]-2-methyl-benzimidazol-1-yl]-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1cc(Cl)cc(Cl)c1NC(=O)Cn1c2cccc(CN3CC(CC3)N3CCC(CC3)C#N)c2nc1C
InChI InChI 1.06 InChI=1S/C27H29Cl3N6O/c1-17-32-26-19(14-34-8-7-21(15-34)35-9-5-18(13-31)6-10-35)3-2-4-24(26)36(17)16-25(37)33-27-22(29)11-20(28)12-23(27)30/h2-4,11-12,18,21H,5-10,14-16H2,1H3,(H,33,37)/t21-/m0/s1
InChIKey InChI 1.06 ATPHIBZQRPBNHJ-NRFANRHFSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nc2c(CN3CC[C@@H](C3)N4CCC(CC4)C#N)cccc2n1CC(=O)Nc5c(Cl)cc(Cl)cc5Cl
SMILES CACTVS 3.385 Cc1nc2c(CN3CC[CH](C3)N4CCC(CC4)C#N)cccc2n1CC(=O)Nc5c(Cl)cc(Cl)cc5Cl
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)CN4CC[C@@H](C4)N5CCC(CC5)C#N
SMILES OpenEye OEToolkits 3.1.0.0 Cc1nc2c(cccc2n1CC(=O)Nc3c(cc(cc3Cl)Cl)Cl)CN4CCC(C4)N5CCC(CC5)C#N
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