10190135 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 85 86 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 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 20 20 20 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 31 32 32 33 33 34 35 35 35 36 37 37 39 39 40 41 41 42 43 43 44 36 38 40 42 25 29 19 34 12 17 18 15 16 20 19 30 31 26 28 34 13 14 19 15 45 46 16 47 48 49 50 51 52 21 53 54 22 55 56 23 57 58 24 59 60 24 61 62 25 63 64 65 66 26 27 67 68 32 33 29 69 70 71 72 73 74 75 76 77 78 36 79 37 80 35 39 81 82 38 38 83 40 41 42 43 84 44 44 85 86 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 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 25 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 85 86 3.732 2 9.4641 11.4641 4.9641 6.0038 8.4641 7.0962 6.3301 4.8301 6.9641 6.3301 7.1962 5.4641 7.1962 5.4641 8.0359 6.9225 5.8301 6.3301 8.8019 7.6886 5.4641 8.6283 5.4641 6.4641 4.5981 6.4641 5.4641 4.3301 4.3301 4.5981 3.732 7.9641 8.4641 3.732 2.866 2.866 9.4641 9.9641 9.9641 10.9641 10.9641 11.4641 7.8067 7.4082 5.252 4.8535 7.4082 7.8067 4.8535 5.252 7.7259 8.5108 6.6125 6.3399 6.5422 6.9407 9.1119 9.3845 7.9986 7.2136 5.252 4.8535 9.2483 8.7359 7.0467 6.3564 6.3564 7.0467 4.8815 5.5718 4.8671 4.0201 3.7932 3.7932 4.0201 4.8671 5.135 3.732 7.8815 8.5718 2.3291 9.6541 11.2741 12.0841 1.3469 0.3469 -5.1172 -5.1172 -2.5192 4.6977 -1.6531 3.4896 0.8469 3.7129 -2.5192 2.8469 2.3469 2.3469 1.3469 1.3469 3.1476 4.4744 3.7129 -0.1531 3.7904 5.1172 -0.6531 4.7752 -1.6531 -1.6531 -1.1531 -3.3852 -3.3852 4.5789 2.8469 -0.1531 -1.6531 -2.5192 -3.3852 0.3469 -1.1531 -0.1531 -3.3852 -4.2512 -2.5192 -4.2512 -2.5192 -3.3852 2.2392 2.9295 2.9295 2.2392 0.7642 1.4545 1.4545 0.7642 2.6107 2.7491 5.0114 4.2624 -0.7358 -0.0455 3.2535 4.0025 5.6542 5.5158 -0.0705 -0.7608 4.7752 5.3858 -1.4411 -1.0426 -3.9958 -3.5972 -3.5972 -3.9958 4.8889 5.1158 4.2689 3.1569 2.3099 2.5369 0.1569 -2.2731 -3.5972 -3.9958 -1.4631 -1.9822 -1.9822 -3.3852 3 8 8 8 8 8 8 8 8 8 8 8 8 25 27 27 32 33 36 37 39 39 40 41 42 43 23 32 33 36 37 38 38 40 41 42 43 44 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 977 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FB0000700000000000000000000000000000000003C78B1020000000000014000001E02000000000CCEE19826320083000400880221521000020000200500088A41880A880A663281F73997300026C60198A8079CC8E08E84000020000100040800004000020008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-(1-piperidyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-N,N-dimethyl-4-(1-piperidinyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-<I>N</I>,<I>N</I>-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[4-[2-[2,3-bis(chloranyl)phenyl]ethanoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-yl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[2-(3,4-dichlorophenyl)-4-[2-(2,3-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidino-isonipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C33H42Cl4N4O3/c1-38(2)31(43)32(41-14-4-3-5-15-41)11-16-39(17-12-32)18-13-33(25-9-10-26(34)28(36)22-25)23-40(19-20-44-33)29(42)21-24-7-6-8-27(35)30(24)37/h6-10,22H,3-5,11-21,23H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MCMIJZNAHZQAGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 684.198152 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H42Cl4N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 684.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C(=CC=C3)Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)CC3=C(C(=CC=C3)Cl)Cl)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.201102 44 1 0 1 0 0 0 0 1 -1