18677170 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 90 91 92 93 17 17 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 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 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 29 29 31 31 32 32 33 33 34 34 35 35 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 28 30 10 20 22 43 12 14 15 16 17 21 13 19 22 41 42 43 11 13 18 12 44 45 46 47 48 49 16 50 51 17 52 53 54 55 56 57 23 24 20 58 59 60 61 25 26 62 27 28 63 29 64 65 66 67 68 69 70 31 71 72 30 30 73 32 33 34 74 35 75 36 37 36 38 76 39 77 78 40 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 13 18 3 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 90 91 92 93 14.7341 13.7341 12.6002 9.136 3.135 9.7341 8.7341 10.8681 1.403 11.7341 11.2341 10.2341 10.8681 10.2341 8.7341 9.7341 8.2341 12.2341 11.7341 12.6002 8.2341 10.0021 13.2341 11.7341 7.2341 8.7341 10.0021 13.7341 12.2341 13.2341 9.136 9.136 8.27 8.27 7.404 7.404 8.27 6.538 7.404 5.672 0.5369 1.403 2.269 11.8167 11.1265 9.6515 10.3418 10.656 10.2575 10.7091 10.7091 8.1515 8.8418 10.3167 9.6265 7.7592 7.7592 11.3356 12.1327 12.8122 13.2107 8.8541 13.5441 11.1141 7.2341 6.6141 7.2341 9.2711 9.0441 8.1972 10.2141 10.6127 11.9241 9.673 8.27 6.8671 8.4821 8.8806 6.9365 6.1394 7.094 6.8671 7.714 5.362 5.135 5.982 0.8469 0 0.2269 0.783 1.403 2.023 2.269 8.769 10.501 6.5369 5.5369 6.635 8.769 10.501 5.5369 6.635 7.0369 7.903 7.903 6.5369 9.635 8.769 10.501 9.635 7.903 5.0369 5.5369 11.3671 5.0369 7.903 8.769 11.3671 12.2331 4.0369 8.769 9.635 9.635 3.5369 2.5369 4.0369 2.0369 3.5369 2.5369 1.0369 4.0369 0.5369 3.5369 7.135 5.635 7.135 8.115 8.5135 7.6909 7.2924 7.1196 6.4293 9.2365 10.0335 8.5569 8.1584 10.7131 11.1116 10.0335 9.2365 4.562 4.562 4.9543 5.6446 11.3671 7.366 8.769 11.9871 11.3671 10.7471 11.9231 12.77 12.5431 3.4543 4.1446 10.1719 2.2269 4.6569 2.2269 0.4543 1.1446 4.5119 4.5119 1.0739 0.2269 0 4.0739 3.2269 3 7.672 7.445 6.5981 5.635 5.015 5.635 7.755 3 8 8 8 8 8 8 8 8 8 8 8 8 10 18 18 23 24 28 29 31 31 32 33 34 35 11 23 24 28 29 30 30 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 769 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371F07FB0000600000000000000000000000000000000003C7881000000000000014000001E02000000000C6EE19826320083000400880221529000020000200500088A41080A880A663281B71997300026C60198A80798C8E08E84000220000000040800044000000008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dichlorophenyl)-2-[2-(4-isopropylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-yl-1-piperazinyl)ethyl]-4-morpholinyl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;<I>N</I>,<I>N</I>-dimethylformamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dichlorophenyl)-2-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]morpholin-4-yl]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylmethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dichlorophenyl)-2-[2-(4-isopropylpiperazino)ethyl]morpholino]-2-(3,5-diethylphenyl)ethanone;N,N-dimethylformamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H43Cl2N3O2.C3H7NO/c1-5-24-17-25(6-2)19-26(18-24)20-30(37)36-15-16-38-31(22-36,27-7-8-28(32)29(33)21-27)9-10-34-11-13-35(14-12-34)23(3)4;1-4(2)3-5/h7-8,17-19,21,23H,5-6,9-16,20,22H2,1-4H3;3H,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFYUFYMRDOQKAL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.3259969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H50Cl2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 633.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)C)C4=CC(=C(C=C4)Cl)Cl)CC.CN(C)C=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)C)C4=CC(=C(C=C4)Cl)Cl)CC.CN(C)C=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.3259969 43 1 0 1 0 0 0 0 2 -1