70186290 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 17 8 8 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 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 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 34 35 35 36 36 36 37 39 39 40 40 41 41 42 42 43 33 38 79 13 24 20 29 30 77 78 16 17 20 19 23 29 12 30 56 14 18 21 15 19 22 16 44 45 17 46 47 48 49 50 51 20 52 53 54 55 25 26 27 28 24 57 58 59 60 31 61 32 62 33 63 34 64 35 36 37 65 37 66 38 38 67 39 40 68 69 70 71 41 72 42 73 43 74 43 75 76 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 12 11 14 18 21 3 1 13 4 15 19 22 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 9.8671 9.8671 0 5.403 3.8049 7.903 3.5369 12.404 5.5369 6.403 5.0369 5.5369 6.403 6.403 6.403 6.403 5.5369 4.6709 6.903 4.6709 6.303 7.269 5.403 4.903 6.1293 7.2427 8.135 7.269 6.903 4.0369 6.8954 8.0087 9.001 8.135 6.403 3.5369 7.8351 9.001 6.903 5.403 6.403 4.903 5.403 7.0135 6.615 7.0135 6.615 6.615 7.0135 4.9264 5.3249 4.4589 4.0603 7.3779 7.3779 5.1446 4.8204 5.5106 4.428 4.428 5.5467 7.3503 8.135 6.732 6.7877 8.5913 8.135 4.0739 3.2269 3 8.31 7.523 5.093 6.713 4.283 5.093 12.9409 11.8671 1 5.7331 7.7331 6.307 5.7331 8.2331 3.135 10.2331 6.307 8.2331 4.001 11.0991 10.2331 5.7331 9.7331 6.7331 8.7331 7.2331 9.7331 4.8671 8.7331 10.8759 6.2331 4.001 4.8671 11.8607 10.5339 5.7331 7.2331 3.135 11.0991 12.5035 11.1766 6.2331 7.7331 2.269 11.9651 12.1615 7.2331 1.403 2.269 0.5369 1.403 0.5369 9.6254 10.3157 6.6254 7.3157 8.1505 8.8408 7.3408 6.6505 10.3157 9.6254 4.4685 5.2656 11.7097 3.789 3.3905 5.2656 4.4685 12.0727 9.9233 5.1131 7.5431 13.1141 10.9646 8.3531 12.2751 12.5021 11.6551 12.56 1.403 2.8059 0 1.403 0 6.617 6.617 6.307 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 13 21 21 22 22 25 26 27 28 31 32 33 34 35 35 39 40 41 42 11 15 25 26 27 28 31 32 33 34 37 37 38 38 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 940 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000000000000003C78C1020000000000015000001E02100800000CCEE19826320083C00400880221521000820000240500088A41080EC80A263A81F71987310866D60198A98798C9E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-2-oxo-4-phenyl-4-piperidyl]acetamide;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-2-oxo-4-phenyl-4-piperidinyl]acetamide;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-2-oxidanylidene-4-phenyl-piperidin-4-yl]ethanamide;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-2-keto-4-phenyl-4-piperidyl]acetamide;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H33Cl2N3O4.ClH.H2O/c1-23(38)35-31(25-10-6-3-7-11-25)14-16-36(29(39)21-31)17-15-32(26-12-13-27(33)28(34)20-26)22-37(18-19-41-32)30(40)24-8-4-2-5-9-24;;/h2-13,20H,14-19,21-22H2,1H3,(H,35,38);1H;1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LEVDXYUHUHWTPC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.172054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H36Cl3N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 649.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1(CCN(C(=O)C1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1(CCN(C(=O)C1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 647.172054 43 2 0 2 0 0 0 0 3 -1