18677180 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 17 17 17 17 17 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 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 5 6 7 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 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 32 33 34 34 36 36 37 37 38 38 39 40 41 33 35 39 40 79 80 21 28 31 12 15 16 17 18 23 25 27 31 13 14 42 19 43 44 20 45 46 17 47 48 18 49 50 51 52 53 54 22 55 56 22 57 58 24 25 26 59 60 24 61 62 63 64 65 66 29 30 28 67 68 69 70 33 71 34 72 32 36 73 74 35 35 75 37 38 40 76 39 77 41 41 78 1 1 1 1 1 1 1 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 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 1 2 1 21 7 24 25 26 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 8.475 7.475 0.2788 2.0108 10.4749 10.4749 6.341 2.8769 2.475 3.475 4.6089 1.975 2.475 0.9749 3.475 1.975 3.975 2.475 1.975 0.4749 5.475 0.9749 3.975 4.975 4.6089 5.975 5.475 6.341 6.975 5.475 3.7429 3.7429 7.475 5.975 6.975 2.8769 2.8769 2.0108 1.1448 2.0108 1.1448 2.595 2.9499 2.9499 0.3923 1.0826 4.0576 3.3673 1.5 1.5 4.4499 4.4499 1.8923 2.5826 2.5576 1.8673 0 0 1.0826 0.3923 3.3923 4.0826 5.5576 4.8673 4.3969 3.9983 5.0764 5.8735 6.553 6.9516 7.285 4.855 3.955 4.3535 5.665 3.4138 2.0108 0.6079 11.4749 11.4749 7.732 9.4641 3 0 4.8364 7.3364 5.5 4.5 9.4641 7.732 4.5 10.3301 11.1962 10.3301 9.4641 8.5981 8.5981 7.732 12.0622 11.1962 6 12.0622 6.866 6.866 5.5 6.866 4 4.5 6.866 7.732 4 3 7.732 8.5981 8.5981 2.5 1.5 3 2.5 1 1.5 10.3301 10.7976 11.5947 10.1181 9.7196 9.6762 10.0747 8.9966 8.1996 8.1996 8.9966 7.52 7.1215 12.2742 12.6728 11.5947 10.7976 12.6728 12.2742 6.654 6.2554 7.0781 7.4766 6.0826 5.3923 3.525 3.525 3.9174 4.6077 6.3291 7.732 2.4174 3.1077 9.135 1.19 3.62 1.19 4.8364 7.3364 3 8 8 8 8 8 8 8 8 8 8 8 8 21 26 26 29 30 33 34 36 36 37 38 39 40 24 29 30 33 34 35 35 37 38 40 39 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 784 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B30000700000000000000000000000000000000003C78C1020000000000014000001E02000000000C6EE19826300083000400880221521000020000200500088A41080A880A663281B71997300026C60198A80798C8E08E84000020008000040800004001000008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dichlorophenyl)ethanone;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(4-cyclohexyl-1-piperazinyl)ethyl]-2-(3,4-dichlorophenyl)-4-morpholinyl]-2-(3,5-dichlorophenyl)ethanone;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dichlorophenyl)ethanone;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3,5-dichlorophenyl)ethanone;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3,5-bis(chloranyl)phenyl]-1-[2-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)morpholin-4-yl]ethanone;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(4-cyclohexylpiperazino)ethyl]-2-(3,4-dichlorophenyl)morpholino]-2-(3,5-dichlorophenyl)ethanone;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H37Cl4N3O2.2ClH/c31-24-16-22(17-25(32)20-24)18-29(38)37-14-15-39-30(21-37,23-6-7-27(33)28(34)19-23)8-9-35-10-12-36(13-11-35)26-4-2-1-3-5-26;;/h6-7,16-17,19-20,26H,1-5,8-15,18,21H2;2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NEDTUINJCFZYJS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 685.114394 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H39Cl6N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 686.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)Cl)Cl)C5=CC(=C(C=C5)Cl)Cl.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(CC1)N2CCN(CC2)CCC3(CN(CCO3)C(=O)CC4=CC(=CC(=C4)Cl)Cl)C5=CC(=C(C=C5)Cl)Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 36 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 683.117344 41 1 0 1 0 0 0 0 3 -1