15462739 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 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 30 30 31 32 32 34 34 35 35 36 36 37 38 39 31 33 37 38 19 26 29 10 13 14 15 16 21 23 25 29 11 12 40 17 41 42 18 43 44 15 45 46 16 47 48 49 50 51 52 20 53 54 20 55 56 22 23 24 59 60 22 57 58 61 62 63 64 27 28 26 65 66 67 68 31 69 32 70 30 34 71 72 33 33 73 35 36 38 74 37 75 39 39 76 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 19 5 22 23 24 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 10.1962 9.1962 2 3.732 8.0622 4.5981 4.1962 5.1962 6.3301 3.6962 4.1962 2.6962 5.1962 3.6962 5.6962 4.1962 3.6962 2.1962 7.1962 2.6962 5.6962 6.6962 6.3301 7.6962 7.1962 8.0622 8.6962 7.1962 5.4641 5.4641 9.1962 7.6962 8.6962 4.5981 4.5981 3.732 2.866 3.732 2.866 4.3162 4.6711 4.6711 2.1135 2.8038 5.7788 5.0885 3.2212 3.2212 6.1711 6.1711 3.6135 4.3038 4.2788 3.5885 1.7212 1.7212 5.1135 5.8038 2.8038 2.1135 7.2788 6.5885 6.1181 5.7196 6.7976 7.5947 8.2742 8.6728 9.0062 6.5762 5.6762 6.0747 7.3862 5.135 3.732 2.3291 1.701 3.433 -3.0311 -6.0311 -0.5311 -1.5311 3.433 1.701 -1.5311 4.299 5.1651 4.299 3.433 2.567 2.567 1.701 6.0311 5.1651 -0.0311 6.0311 0.8349 0.8349 -0.5311 0.8349 -2.0311 -1.5311 0.8349 1.701 -2.0311 -3.0311 1.701 2.567 2.567 -3.5311 -4.5311 -3.0311 -3.5311 -5.0311 -4.5311 4.299 4.7665 5.5636 4.087 3.6885 3.6451 4.0436 2.9655 2.1685 2.1685 2.9655 1.4889 1.0904 6.2431 6.6417 5.5636 4.7665 0.6229 0.2244 6.6417 6.2431 1.047 1.4455 0.0515 -0.6388 -2.506 -2.506 -2.1137 -1.4234 0.298 1.701 -3.6137 -2.9234 3.1039 -4.8411 -2.4111 -4.8411 3 8 8 8 8 8 8 8 8 8 8 8 8 19 24 24 27 28 31 32 34 34 35 36 37 38 22 27 28 31 32 33 33 35 36 38 37 39 39 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 0 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 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 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 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 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 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 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H37Cl4N3O2/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 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FJWIFTOMUDJOJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.161038 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H37Cl4N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 613.4 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 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 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 2021.05.07 611.163988 39 1 0 1 0 0 0 0 1 -1