18677177 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 17 17 17 8 8 8 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 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 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 23 23 24 24 24 25 25 26 26 27 27 28 29 29 29 30 31 31 33 33 34 34 35 35 36 36 37 37 38 39 39 39 40 40 40 41 41 41 42 42 42 30 32 88 17 25 22 28 14 15 16 21 24 28 22 68 69 11 12 13 43 19 20 22 14 44 45 15 46 47 48 49 50 51 18 52 53 18 21 23 54 55 56 57 58 59 60 61 62 63 26 27 25 64 65 66 67 30 70 31 71 29 33 72 73 32 32 74 34 35 36 75 37 76 38 39 38 40 77 41 78 79 42 80 81 82 83 84 85 86 87 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 1 1 2 1 1 1 1 1 1 1 1 2 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 17 4 18 21 23 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 12.5991 11.5991 0 10.4651 6.0991 7.001 7.5991 8.7331 4.5991 6.5991 6.0991 7.5991 6.0991 8.0991 6.5991 8.0991 9.5991 9.0991 5.2331 6.9651 8.7331 5.5991 10.0991 9.5991 10.4651 11.0991 9.5991 7.8671 7.8671 11.5991 10.0991 11.0991 7.001 7.001 6.135 6.135 5.269 5.269 6.135 4.403 5.269 3.5369 6.9091 8.1817 7.4914 5.6242 5.6242 8.5741 8.5741 6.0165 6.7068 7.5165 8.2068 9.6817 8.9914 4.9231 4.6962 5.5431 7.2751 7.5021 6.6551 8.521 8.1225 9.2006 9.9976 10.6772 11.0757 4.2891 4.2891 11.4091 8.9791 8.0791 8.4776 9.7891 7.538 6.135 4.732 6.3471 6.7456 4.8015 4.0044 4.959 4.732 5.579 3.2269 3 3.8469 1 8.769 10.501 6.2996 6.5369 13.0991 5.5369 8.769 5.5369 12.2331 10.501 11.3671 10.501 9.635 9.635 8.769 7.903 7.0369 7.903 10.8671 11.8671 6.5369 12.2331 7.903 5.0369 5.5369 7.903 8.769 5.0369 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 11.038 10.7131 11.1116 10.0335 9.2365 9.2365 10.0335 8.5569 8.1584 7.6909 7.2924 8.115 8.5135 11.404 10.5571 10.3301 11.3301 12.1771 12.404 7.1195 6.4293 4.562 4.562 4.9543 5.6446 12.77 11.6962 7.366 8.769 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 6.2996 3 8 8 8 8 8 8 8 8 8 8 8 8 17 23 23 26 27 30 31 33 33 34 35 36 37 18 26 27 30 31 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 868 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371F07F30000600000000000000000000000000000000003C7881000000000000014000001E02100000000F46E19826320083400400880221521000020000200500088A41080A880A263281B71987300026C60198A80798C9E08F84000220000000040800044000000008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]-4-piperidyl]-2-methyl-propanamide;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-4-piperidinyl]-2-methylpropanamide;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)ethanoyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methyl-propanamide;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]-4-piperidyl]-2-methyl-propionamide;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H45Cl2N3O3.ClH/c1-5-23-17-24(6-2)19-25(18-23)20-30(39)38-15-16-41-33(22-38,27-7-8-28(34)29(35)21-27)11-14-37-12-9-26(10-13-37)32(3,4)31(36)40;/h7-8,17-19,21,26H,5-6,9-16,20,22H2,1-4H3,(H2,36,40);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PGIBJUIQNMDPPM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 637.260475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H46Cl3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 639.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCC(CC3)C(C)(C)C(=O)N)C4=CC(=C(C=C4)Cl)Cl)CC.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCC(CC3)C(C)(C)C(=O)N)C4=CC(=C(C=C4)Cl)Cl)CC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 637.260475 42 1 0 1 0 0 0 0 2 -1