70116096 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 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 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 22 22 23 24 24 25 25 26 26 26 27 27 27 28 29 29 32 32 33 33 34 34 35 35 36 36 37 38 38 38 39 39 39 28 31 10 20 23 30 12 14 15 16 17 21 13 19 23 30 71 72 11 13 18 12 40 41 42 43 44 45 16 46 47 17 48 49 50 51 52 53 24 25 20 54 55 56 57 22 58 59 27 30 60 26 28 61 29 62 32 63 64 65 66 67 31 31 68 33 34 35 69 36 70 37 38 37 39 73 74 75 76 77 78 79 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 1 1 1 2 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 10 3 11 13 18 3 1 22 21 27 30 60 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 11.31 10.31 9.176 5.7119 3.81 6.31 5.31 7.444 2.31 8.31 7.81 6.81 7.444 5.31 6.81 4.81 6.31 8.81 8.31 9.176 4.81 3.81 6.578 9.81 8.31 6.578 3.31 10.31 8.81 3.31 9.81 5.7119 5.7119 4.8459 4.8459 3.9799 3.9799 4.8459 3.1138 8.3926 7.7023 6.2274 6.9177 7.2319 6.8334 4.7274 5.4177 7.285 7.285 4.335 4.335 6.8926 6.2023 7.9115 8.7085 9.3881 9.7866 5.3926 4.7023 4.12 10.12 7.69 6.79 7.1885 2.7731 3 3.8469 8.5 6.2489 4.8459 2 2 3.4429 4.2259 4.8459 5.4659 3.4238 2.5769 2.8038 1.701 3.433 -0.5311 -1.5311 6.0311 1.701 3.433 -1.5311 5.1651 -0.0311 0.8349 0.8349 -0.5311 1.701 2.567 2.567 3.433 0.8349 -2.0311 -1.5311 4.299 4.299 -2.0311 0.8349 1.701 -3.0311 3.433 1.701 2.567 5.1651 2.567 -3.5311 -4.5311 -3.0311 -5.0311 -3.5311 -4.5311 -6.0311 -3.0311 1.047 1.4455 0.6229 0.2244 0.0515 -0.6388 1.4889 1.0904 2.1685 2.9655 2.9655 2.1685 3.6451 4.0436 -2.506 -2.506 -2.1137 -1.4234 4.5111 4.9096 3.7621 0.298 1.701 -3.6137 -2.9234 3.743 2.8961 3.123 3.1039 -4.8411 -2.4111 5.702 4.6281 -4.8411 -6.0311 -6.6511 -6.0311 -2.4942 -2.7211 -3.568 3 8 8 3 8 8 8 8 8 8 8 8 8 8 10 18 18 22 24 25 28 29 32 32 33 34 35 36 11 24 25 27 28 29 31 31 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 816 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000600000000000000000000000000000000003C7881000000000000014000001E02100000000D46E19826320083400400880221521000020000200500088A41080A880A663A81F71997300026D60198A80798C8E08E84000220000000040800044000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-2-methylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)ethanoyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazino]-2-methyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H40Cl2N4O3/c1-21-14-22(2)16-24(15-21)17-28(37)36-12-13-39-30(20-36,25-4-5-26(31)27(32)18-25)6-7-34-8-10-35(11-9-34)19-23(3)29(33)38/h4-5,14-16,18,23H,6-13,17,19-20H2,1-3H3,(H2,33,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFULVKWATODCLJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.2477465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H40Cl2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 575.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)CC(C)C(=O)N)C4=CC(=C(C=C4)Cl)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)CC(C)C(=O)N)C4=CC(=C(C=C4)Cl)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.2477465 39 2 0 2 0 0 0 0 1 -1