69250750 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 17 17 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 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 2 3 4 5 5 6 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 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 30 30 30 31 31 32 32 33 34 35 35 36 36 38 38 39 39 40 40 41 41 42 34 37 83 84 24 28 20 33 12 17 18 15 16 19 20 30 67 26 29 33 13 14 20 15 43 44 16 45 46 47 48 49 50 21 51 52 22 53 54 23 55 56 25 57 58 25 59 60 24 61 62 26 27 63 64 65 66 31 32 29 68 69 70 71 72 73 74 34 75 35 76 36 37 37 77 38 39 40 78 41 79 42 80 42 81 82 1 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 24 5 23 26 27 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 9.4914 8.4914 11.4914 11.4914 7.3574 2.8486 3.8933 2.5066 4.4914 4.3574 5.6253 3.4914 4.4914 2.9914 4.9914 3.4914 2.1645 1.8637 4.9914 3.4914 1.1797 0.879 5.9914 6.4914 0.5369 5.6253 6.9914 7.3574 6.4914 4.3574 7.9914 6.4914 4.7593 8.4914 6.9914 4.7593 7.9914 5.6253 3.8933 5.6253 3.8933 4.7593 5.074 4.3837 2.5164 2.5164 5.4663 5.4663 2.9088 3.599 2.7751 2.1645 1.6517 2.4007 4.4088 5.099 1.3918 0.6428 0.2684 0.879 6.574 5.8837 0.1384 0 5.4133 5.0148 4.8943 7.5694 7.968 6.0928 6.8899 4.9774 4.3574 3.7374 8.3014 5.8714 6.6814 6.1623 3.3564 6.1623 3.3564 4.7593 12.4914 12.4914 7.352 9.0841 7.102 4.602 5.12 10.8501 4.12 9.2578 7.352 10.5841 4.12 9.0841 9.0841 8.2181 8.2181 7.352 10.1974 8.4918 6.486 10.0841 10.3711 8.6654 6.486 5.62 9.605 5.12 6.486 4.12 3.62 11.5841 6.486 7.352 3.62 7.352 8.2181 2.62 8.2181 2.12 2.12 1.12 1.12 0.62 9.2962 9.6947 8.6166 7.8196 7.8196 8.6166 7.14 6.7415 10.3051 10.8174 7.9092 8.1818 6.274 5.8754 10.9537 10.6811 8.5577 8.0453 6.6981 7.0966 10.08 9.295 5.7026 5.0123 10.2741 3.5374 4.2277 3.145 3.145 11.5841 12.2041 11.5841 5.9491 7.352 8.755 2.43 2.43 0.81 0.81 0 7.102 4.602 3 8 8 8 8 8 8 8 8 8 8 8 8 24 27 27 31 32 34 35 36 36 38 39 40 41 23 31 32 34 35 37 37 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 858 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 00000371F07BB0000700000000000000000000000000000000003C78B1020000000000014000001E02100000000CCEE19826320083C00400880221521000820000240500088AC1880EC80A663281F73997310866C60198A9879CC8E08E84000020000000040800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N-methyl-4-(1-piperidyl)piperidine-4-carboxamide;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)-2-morpholinyl]ethyl]-N-methyl-4-(1-piperidinyl)-4-piperidinecarboxamide;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-<I>N</I>-methyl-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N-methyl-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-(3,4-dichlorophenyl)-4-(phenylcarbonyl)morpholin-2-yl]ethyl]-N-methyl-4-piperidin-1-yl-piperidine-4-carboxamide;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N-methyl-4-piperidino-isonipecotamide;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H40Cl2N4O3.2ClH/c1-34-29(39)30(37-15-6-3-7-16-37)12-17-35(18-13-30)19-14-31(25-10-11-26(32)27(33)22-25)23-36(20-21-40-31)28(38)24-8-4-2-5-9-24;;/h2,4-5,8-11,22H,3,6-7,12-21,23H2,1H3,(H,34,39);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQYNWXBUBWTGCY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.198152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H42Cl4N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 660.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 658.201102 42 1 0 1 0 0 0 0 3 -1