60162473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 17 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 24 24 25 25 25 26 26 26 27 28 28 29 29 29 30 30 31 31 32 32 33 33 33 34 34 34 35 36 36 37 37 38 38 39 39 40 41 41 41 42 42 27 22 23 43 86 44 87 43 44 12 13 18 16 19 63 17 22 24 23 25 64 14 16 45 17 20 21 15 46 47 19 23 48 49 50 51 52 22 53 54 55 56 57 58 59 60 61 62 27 28 26 30 65 29 66 67 31 32 68 33 34 69 36 37 35 70 35 71 72 73 74 75 76 77 78 38 79 39 80 40 81 40 82 83 42 43 84 44 85 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 12 8 16 14 45 2 1 15 14 19 23 48 1 1 25 11 30 26 65 2 1 41 43 84 42 85 44 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 14.8691 14.8691 10.539 0.5369 4.8671 1.403 4.001 13.1371 14.0031 13.1371 11.405 13.1371 12.2711 12.2711 12.2711 14.0031 12.2711 14.0031 13.1371 11.2711 11.7711 14.0031 11.405 13.1371 10.539 9.673 14.0031 12.2711 8.807 10.539 14.0031 12.2711 7.9409 8.807 13.1371 9.673 11.405 9.673 11.405 10.539 2.269 3.135 1.403 4.001 12.6001 12.059 11.6605 11.7341 14.6137 14.2152 12.059 11.6605 14.2152 14.6137 12.7386 13.5356 11.2711 10.6511 11.2711 11.2341 11.4611 12.308 14.54 11.942 10.539 10.0715 9.2745 11.7341 8.807 14.54 11.7341 8.2509 7.404 7.6309 8.187 8.807 9.427 13.1371 9.136 11.942 9.136 11.942 10.539 2.269 3.135 0 5.404 11.12 10.12 5.62 7.12 6.62 5.62 8.12 8.12 5.62 10.12 4.12 7.12 8.62 6.62 5.62 6.62 9.62 8.62 5.12 8.62 7.754 9.62 5.12 11.12 3.62 4.12 11.62 11.62 3.62 2.62 12.62 12.62 4.12 2.62 13.12 2.12 2.12 1.12 1.12 0.62 7.12 6.62 6.62 7.12 7.43 7.2026 6.5123 5.93 6.5123 7.2026 10.2026 9.5123 8.0374 8.7277 4.645 4.645 9.24 8.62 8 8.064 7.217 7.444 5.31 3.81 4.24 4.595 4.595 11.31 4.24 12.93 12.93 4.6569 4.43 3.5831 2.62 2 2.62 13.74 2.43 2.43 0.81 0.81 0 7.74 6 6.81 6.93 5 5 8 8 5 8 8 8 8 8 8 8 8 8 8 12 15 24 24 25 27 28 30 30 31 32 36 37 38 39 8 23 27 28 11 31 32 36 37 35 35 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 873 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000400000000000000000000000000000000003C7881000000000000014000001E02100800000DAAC1982432C883C00200880225D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C81C00E00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-[(1R)-3-methyl-1-phenyl-butyl]piperidine-3-carboxamide;fumaric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-butenedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(1R)-3-methyl-1-phenylbutyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-but-2-enedioic acid;(3<I>S</I>,5<I>R</I>)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-<I>N</I>-[(1<I>R</I>)-3-methyl-1-phenylbutyl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(1R)-3-methyl-1-phenylbutyl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[(1R)-3-methyl-1-phenyl-butyl]piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-[(1R)-3-methyl-1-phenyl-butyl]nipecotamide;fumaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H39ClN4O2.C4H4O4/c1-20(2)14-25(21-10-6-5-7-11-21)32-28(36)22-15-23(17-31-16-22)34-18-27(35)33(19-29(34,3)4)26-13-9-8-12-24(26)30;5-3(6)1-2-4(7)8/h5-13,20,22-23,25,31H,14-19H2,1-4H3,(H,32,36);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23+,25+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLTRHXLSYYFZQH-XERDAYCXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.2871128 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H43ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC(C1=CC=CC=C1)NC(=O)C2CC(CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C[C@H](C1=CC=CC=C1)NC(=O)[C@H]2C[C@H](CNC2)N3CC(=O)N(CC3(C)C)C4=CC=CC=C4Cl.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.2871128 44 3 3 0 1 1 0 0 2 -1