71457605 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 88 89 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 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 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 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 39 39 40 40 30 22 23 41 88 42 89 41 42 12 13 18 16 19 55 17 22 25 23 24 63 14 16 43 17 20 21 15 44 45 19 23 46 47 48 49 50 22 51 52 53 54 56 57 58 59 60 61 26 27 62 30 31 28 64 65 29 66 67 32 33 68 34 35 69 36 37 70 71 72 73 74 75 76 77 78 79 80 81 82 38 83 38 84 85 40 41 86 42 87 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 12 8 16 14 43 2 1 15 14 19 23 46 1 1 39 41 86 40 87 42 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 88 89 14.8691 14.8691 10.539 4.8671 0.5369 4.001 1.403 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 10.539 13.1371 10.539 9.673 11.405 8.807 14.0031 12.2711 11.405 12.2711 7.9409 8.807 14.0031 12.2711 13.1371 3.135 2.269 4.001 1.403 12.6001 12.059 11.6605 11.7341 14.6137 14.2152 12.059 11.6605 14.2152 14.6137 12.7386 13.5356 14.54 11.2711 10.6511 11.2711 11.2341 11.4611 12.308 10.539 11.942 9.9284 10.327 10.0715 9.2745 11.405 8.807 11.7341 10.785 11.405 12.025 12.5811 12.808 11.9611 8.2509 7.404 7.6309 8.187 8.807 9.427 14.54 11.7341 13.1371 3.135 2.269 5.404 0 10.62 9.62 5.12 6.37 6.87 7.87 5.37 7.62 5.12 9.62 3.62 6.62 8.12 6.12 5.12 6.12 9.12 8.12 4.62 8.12 7.254 9.12 4.62 3.12 10.62 2.12 3.62 1.62 3.12 11.12 11.12 0.62 2.12 3.62 2.12 12.12 12.12 12.62 6.37 6.87 6.87 6.37 6.93 6.7026 6.0123 5.43 6.0123 6.7026 9.7026 9.0123 7.5374 8.2277 4.145 4.145 4.81 8.74 8.12 7.5 7.564 6.717 6.944 3.74 3.31 2.2277 1.5374 4.095 4.095 2.24 3.74 10.81 0.62 0 0.62 1.5831 2.43 2.6569 4.1569 3.93 3.0831 2.12 1.5 2.12 12.43 12.43 13.24 5.75 7.49 6.68 6.56 5 5 8 8 8 8 8 8 12 15 25 25 30 31 36 37 8 23 30 31 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 807 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000400000000000000000000000000000000003C5880000000000000010000001E02100800000DAAC1902432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C81400C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-(1-isobutyl-3-methyl-butyl)piperidine-3-carboxamide;fumaric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-2-butenedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-(2,6-dimethylheptan-4-yl)-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<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>-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-(1-isobutyl-3-methyl-butyl)nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H43ClN4O2.C4H4O4/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28;5-3(6)1-2-4(7)8/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,22+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PRYNSJYVPQFOGQ-LDWSLUENSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.3184129 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H47ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 607.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 606.3184129 42 2 2 0 1 1 0 0 2 -1