71531364 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 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 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 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 25 25 26 26 26 27 28 28 29 29 29 30 30 30 31 31 32 32 33 34 34 34 35 35 35 36 36 36 37 37 27 23 24 38 79 39 80 38 39 13 14 19 17 20 54 18 23 25 24 26 61 14 15 17 40 18 21 22 41 42 16 43 44 20 24 45 46 47 48 49 23 50 51 52 53 55 56 57 58 59 60 27 28 29 62 63 31 32 64 30 65 66 34 35 67 33 68 33 69 70 71 72 73 74 75 76 37 38 77 39 78 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 12 14 17 15 40 2 1 16 15 20 24 45 1 1 36 38 77 37 78 39 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 6.5991 6.5991 4.8671 7.5737 3.2435 6.7076 4.1096 8.3312 6.5991 8.3312 4.001 7.4651 9.1972 8.3312 6.5991 5.7331 7.4651 9.1972 7.4651 5.7331 9.6972 10.1972 7.4651 4.8671 8.3312 3.135 7.4651 9.1972 2.269 1.403 7.4651 9.1972 8.3312 0.5369 1.403 5.8416 4.9756 6.7076 4.1096 8.0021 8.9417 8.5432 6.2006 6.9976 5.1962 8.0757 7.6772 9.4092 9.8078 7.2531 6.8546 5.521 5.1225 6.5991 10.2341 10.0072 9.1602 10.1972 10.8172 10.1972 4.001 2.7365 3.5335 9.7341 2.6675 1.8705 1.403 6.9282 9.7341 8.3312 0.8469 0 0.2269 0.783 1.403 2.023 5.8416 4.9756 8.1106 2.7066 2.62 3.62 5.62 12.24 12.74 13.74 11.24 5.62 8.62 3.62 7.12 7.12 5.12 6.62 6.62 7.12 8.12 4.12 5.12 8.12 5.986 5.12 4.12 6.62 2.62 6.62 2.12 2.12 7.12 6.62 1.12 1.12 0.62 7.12 5.62 12.24 12.74 12.74 12.24 7.43 6.5123 7.2026 6.145 6.145 7.43 8.0123 8.7026 3.5374 4.2277 5.7026 5.0123 8.7026 8.0123 9.24 5.676 6.523 6.296 4.5 5.12 5.74 7.74 6.145 6.145 2.43 7.595 7.595 7.24 0.81 0.81 0 7.6569 7.43 6.5831 5.62 5 5.62 11.62 13.36 12.55 12.43 6 6 8 8 8 8 8 8 12 16 25 25 27 28 31 32 14 24 27 28 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 746 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000400000000000000000000000000000000003C5880000000000000010000001E02100800000D8AC1902432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871801000C00000000000000100000000000000020000000000000 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]methyl]-N-isopentyl-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]methyl]-N-(3-methylbutyl)-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]methyl]-<I>N</I>-(3-methylbutyl)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]methyl]-N-(3-methylbutyl)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]methyl]-N-(3-methylbutyl)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]methyl]-N-isoamyl-nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H37ClN4O2.C4H4O4/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25;5-3(6)1-2-4(7)8/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HGLXMLLTFZQTQK-TVKQSPFFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.2714627 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H41ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=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)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=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 2021.05.07 564.2714627 39 2 2 0 1 1 0 0 2 -1