60162343 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 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 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 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 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 27 27 28 29 29 30 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 37 37 37 38 38 38 39 39 39 40 40 28 23 24 30 37 41 86 42 87 41 42 13 14 19 17 20 61 18 23 25 24 26 62 15 17 43 18 21 22 16 44 45 20 24 46 47 48 49 50 23 51 52 53 54 55 56 57 58 59 60 28 29 27 30 63 31 64 65 32 33 66 67 68 34 35 69 36 70 36 71 72 73 74 75 76 77 78 38 79 80 81 82 83 40 41 84 42 85 1 2 2 1 1 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 13 9 17 15 43 2 1 16 15 20 24 46 1 1 26 12 30 27 63 2 1 39 41 84 40 85 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 15.7352 15.7352 11.405 9.673 4.8671 0.5369 4.001 1.403 14.0031 14.8691 14.0031 12.2711 14.0031 13.1371 13.1371 13.1371 14.8691 13.1371 14.8691 14.0031 12.1371 12.6371 14.8691 12.2711 14.0031 11.405 11.405 14.8691 13.1371 10.539 10.539 14.8691 13.1371 10.539 9.673 14.0031 8.807 7.9409 3.135 2.269 4.001 1.403 13.4662 12.925 12.5265 12.6002 15.4797 15.0812 12.925 12.5265 15.0812 15.4797 13.6046 14.4016 12.1371 11.5171 12.1371 12.1002 12.3271 13.174 15.4061 12.808 11.405 11.6171 12.0156 12.6002 10.9375 10.1405 10.539 15.4061 12.6002 9.919 10.539 11.159 9.983 9.136 9.363 14.0031 9.2055 8.4084 7.6309 7.404 8.2509 3.135 2.269 5.404 0 10.62 9.62 5.12 3.12 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 11.12 11.12 3.62 1.62 12.12 12.12 0.62 2.12 12.62 3.62 3.12 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 8.74 8.12 7.5 7.564 6.717 6.944 4.81 3.31 3.74 1.5374 2.2277 10.81 4.095 4.095 2.24 12.43 12.43 0.62 0 0.62 2.6569 2.43 1.5831 13.24 4.095 4.095 3.6569 2.81 2.5831 5.75 7.49 6.68 6.56 5 5 8 8 6 8 8 8 8 13 16 25 25 26 28 29 32 33 9 24 28 29 12 32 33 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 808 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8000400000000000000000000000000000000003C5880000000000000010000001E02100800000DAAE1902632C883C00600880025D258008200002107000888818866C80A643AC1D3B1D73008649600D8D9879C01000C00000000000000100000000000000020000000000000 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-(ethoxymethyl)-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-[(2R)-1-ethoxy-4-methylpentan-2-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<I>R</I>)-1-ethoxy-4-methylpentan-2-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-[(2R)-1-ethoxy-4-methylpentan-2-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-[(2R)-1-ethoxy-4-methyl-pentan-2-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-(ethoxymethyl)-3-methyl-butyl]nipecotamide;fumaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H41ClN4O3.C4H4O4/c1-6-34-16-20(11-18(2)3)29-25(33)19-12-21(14-28-13-19)31-15-24(32)30(17-26(31,4)5)23-10-8-7-9-22(23)27;5-3(6)1-2-4(7)8/h7-10,18-21,28H,6,11-17H2,1-5H3,(H,29,33);1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,20+,21+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPJDDSUWCDNKFU-HEEGMBEQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.2976775 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H45ClN4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCC(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 CCOC[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 2019.06.18 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.2976775 42 3 3 0 1 1 0 0 2 -1