16195670 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 87 88 89 90 91 92 93 94 95 96 97 98 99 17 17 8 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 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 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 30 31 31 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 42 42 43 43 44 44 45 45 47 47 48 48 50 50 50 51 51 51 39 41 17 18 46 50 49 51 11 13 17 12 18 20 15 26 66 23 30 33 14 15 52 13 19 53 54 55 16 56 57 58 59 21 60 61 18 24 25 22 62 63 23 64 65 27 67 68 69 70 28 71 29 72 31 73 74 34 35 32 75 32 76 36 77 78 37 38 79 80 81 82 39 83 40 84 44 45 42 85 43 86 41 41 87 46 88 46 89 47 90 48 91 49 92 49 93 94 95 96 97 98 99 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 7 15 14 52 2 1 12 8 19 13 53 2 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 87 88 89 90 91 92 93 94 95 96 97 98 99 8.9282 7.1962 6.3301 6.3301 9.7942 2 8.0622 8.0622 8.9282 5.4641 8.0622 8.9282 8.9282 7.1962 8.9282 7.1962 7.1962 7.1962 9.7942 8.0622 6.3301 7.1962 6.3301 9.7942 10.6603 9.7942 7.1962 10.6603 11.5263 5.4641 9.7942 11.5263 4.5981 8.0622 6.3301 4.5981 10.6603 8.9282 8.0622 6.3301 7.1962 10.6603 8.9282 4.5981 3.732 9.7942 3.732 2.866 2.866 10.6603 2 8.0622 9.4651 9.1403 9.5388 6.9841 6.5856 9.5388 9.1403 7.4082 7.8067 8.6728 8.2742 6.1181 5.7196 8.3913 6.5856 6.9841 6.5422 6.9407 9.2573 10.6603 10.4048 10.0063 10.6603 12.0632 5.6762 6.0747 12.0632 4.9081 4.0611 4.2881 8.5991 5.7932 11.1972 8.3913 5.7932 11.1972 8.3913 5.135 3.732 3.732 2.3291 10.3503 11.1972 10.9703 1.38 2 2.62 7 8 0.5 2.5 -6.5 -7 0.5 2.5 -2 -4 -0.5 2 1 -1 -1 -2 1 2 2.5 3.5 -2.5 4 -3.5 3.5 2 -2.5 5 4 2.5 -5 -3.5 3.5 -3.5 5.5 5.5 -5.5 -4 -4 6.5 6.5 7 -5 -5 -6.5 -5 -5.5 -7 -5.5 -6.5 -7 -8 -1.12 1.69 0.4174 1.1077 -0.4174 -1.1077 -1.1077 -0.4174 -2.5826 -1.8923 3.3923 4.0826 -1.9174 -2.6077 -2.31 4.1077 3.4174 -4.0826 -3.3923 3.81 1.38 -2.6077 -1.9174 4.62 2.19 -5.5826 -4.8923 3.81 -2.9631 -3.19 -4.0369 5.19 5.19 -3.69 -3.69 6.81 -5.31 -5.31 -6.81 -4.38 -7.62 -5.19 -7.5369 -7.31 -6.4631 -8 -8.62 -8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 19 19 24 25 27 27 28 29 31 31 34 35 36 36 37 38 39 40 42 43 44 45 47 48 15 19 24 25 28 29 34 35 32 32 37 38 39 40 44 45 42 43 41 41 46 46 47 48 49 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000600000000000000000000000000000000003C60C1820000000000015400001E02100000000C2EC19826320683C00400880221521000820800202500088AC08E0E880C662285B33B94302864D61188A80790D0820E24000020000000044800004000000008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(1R)-1-[[(4-methoxyphenyl)methylamino]methyl]-5-[(4-methoxyphenyl)methyl-methyl-amino]pentyl]-5-phenyl-piperazine-2,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-1-[(4-methoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2<I>R</I>)-1-[(4-methoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-1-[(4-methoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-1-[(4-methoxyphenyl)methylamino]-6-[(4-methoxyphenyl)methyl-methyl-amino]hexan-2-yl]-5-phenyl-piperazine-2,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(1R)-5-[methyl(p-anisyl)amino]-1-[(p-anisylamino)methyl]pentyl]-5-phenyl-piperazine-2,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H48Cl2N4O4/c1-45(28-32-14-19-36(51-3)20-15-32)23-8-7-11-34(27-44-26-31-12-17-35(50-2)18-13-31)47-29-39(33-9-5-4-6-10-33)46(40(48)41(47)49)24-22-30-16-21-37(42)38(43)25-30/h4-6,9-10,12-21,25,34,39,44H,7-8,11,22-24,26-29H2,1-3H3/t34-,39-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDTMQIOUBMOSIC-FXBDCZLJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.3052614 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C41H48Cl2N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCCCC(CNCC1=CC=C(C=C1)OC)N2CC(N(C(=O)C2=O)CCC3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4)CC5=CC=C(C=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCCC[C@H](CNCC1=CC=C(C=C1)OC)N2C[C@@H](N(C(=O)C2=O)CCC3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4)CC5=CC=C(C=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.3052614 51 2 2 0 0 0 0 0 1 -1