60162211 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 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 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 27 27 28 28 28 29 30 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 37 37 37 38 38 29 22 23 39 82 40 83 39 40 12 13 18 16 19 53 17 22 24 23 25 60 14 16 41 17 20 21 15 42 43 19 23 44 45 46 47 48 22 49 50 51 52 54 55 56 57 58 59 29 30 26 27 61 28 62 63 31 64 65 34 35 66 32 33 67 68 69 70 36 71 36 72 73 74 75 76 77 78 79 38 39 80 40 81 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 12 8 16 14 41 2 1 15 14 19 23 44 1 1 25 11 26 27 61 1 1 37 39 80 38 81 40 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 14.0031 14.0031 9.673 4.8671 0.5369 4.001 1.403 12.2711 13.1371 12.2711 10.539 12.2711 11.405 11.405 11.405 13.1371 11.405 13.1371 12.2711 10.405 10.905 13.1371 10.539 12.2711 9.673 9.673 8.807 8.807 13.1371 11.405 7.9409 13.1371 11.405 8.807 7.9409 12.2711 3.135 2.269 4.001 1.403 12.808 11.193 10.7945 11.405 13.7477 13.3491 11.193 10.7945 13.3491 13.7477 11.8725 12.6696 13.674 10.405 9.785 10.405 10.3681 10.595 11.442 11.0759 9.673 9.885 10.2836 9.2055 8.4084 8.807 10.8681 7.6309 7.404 8.2509 13.674 10.8681 8.187 8.807 9.427 8.2509 7.404 7.6309 12.2711 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 10.62 3.12 2.12 3.62 1.62 11.12 11.12 3.12 12.12 12.12 0.62 2.12 12.62 6.37 6.87 6.87 6.37 6.93 6.7026 6.0123 4.5 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 3.31 3.74 1.5374 2.2277 4.095 4.095 2.24 10.81 3.6569 2.81 2.5831 12.43 12.43 0.62 0 0.62 2.6569 2.43 1.5831 13.24 5.75 7.49 6.68 6.56 5 5 8 8 5 8 8 8 8 12 15 24 24 25 29 30 32 33 8 23 29 30 11 32 33 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 775 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 00000371F07BB8000400000000000000000000000000000000003C5880000000000000010000001E02100800000DAAC1902432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C01000C00000000000000100000000000000020000000000000 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-[(1R)-1-ethyl-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-[(3R)-5-methylhexan-3-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>-[(3<I>R</I>)-5-methylhexan-3-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-[(3R)-5-methylhexan-3-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-[(3R)-5-methylhexan-3-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-[(1R)-1-ethyl-3-methyl-butyl]nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H39ClN4O2.C4H4O4/c1-6-19(11-17(2)3)28-24(32)18-12-20(14-27-13-18)30-15-23(31)29(16-25(30,4)5)22-10-8-7-9-21(22)26;5-3(6)1-2-4(7)8/h7-10,17-20,27H,6,11-16H2,1-5H3,(H,28,32);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19+,20+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HYWUZEVEGAAFTO-KHGYOYFQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.2871128 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H43ClN4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 579.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(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@H](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 2021.05.07 578.2871128 40 3 3 0 1 1 0 0 2 -1