70405102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 17 17 17 17 8 8 8 8 8 7 7 7 7 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 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 1 1 1 1 1 1 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 50 50 51 51 52 53 56 56 56 57 57 57 58 58 58 59 59 59 110 111 112 113 52 56 53 57 54 58 55 59 108 109 18 19 26 20 21 27 22 23 28 24 25 29 26 38 27 39 36 92 93 37 94 95 22 60 61 23 62 63 24 64 65 25 66 67 68 69 70 71 72 73 74 75 30 31 32 34 33 35 36 76 37 77 42 78 43 79 44 80 45 81 40 41 40 46 41 47 50 51 48 82 49 83 48 84 49 85 52 86 53 87 88 89 54 90 55 91 54 55 96 97 98 99 100 101 102 103 104 105 106 107 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 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 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 3.0139 11.2954 11.2954 0 7.4338 7.4338 7.4338 7.4338 20.1139 12.696 12.696 14.4281 14.4281 10.964 10.964 10.964 10.964 12.696 13.562 12.696 13.562 13.562 14.4281 13.562 14.4281 11.83 11.83 15.2941 15.2941 11.83 11.83 15.2941 15.2941 16.1601 16.1601 10.964 10.964 10.0979 10.0979 10.0979 10.0979 16.1601 16.1601 17.0261 17.0261 9.204 9.204 17.0261 17.0261 9.204 9.204 8.2979 8.2979 8.2979 8.2979 7.4377 7.4377 6.5659 6.5659 12.0854 12.484 13.9606 13.1635 12.0854 12.484 13.9606 13.1635 13.1635 13.9606 15.0386 14.6401 13.1635 13.9606 15.0386 14.6401 12.3669 12.3669 14.7571 14.7571 16.1601 16.1601 16.1601 16.1601 17.5631 17.5631 9.2112 9.2112 17.5631 17.5631 9.2112 9.2112 11.5009 10.427 11.5009 10.427 6.8177 7.4401 8.0577 6.8177 7.4401 8.0577 6.258 6.0278 6.8738 6.258 6.0278 6.8738 20.6508 19.5769 4.0139 12.2954 12.2954 1 10.2025 0 2.5174 10.2025 8.6305 17.5744 10.6788 19.6227 10.2025 8.6547 17.5986 7.6547 16.5986 8.6547 17.5986 11.6547 20.5986 7.6547 9.1547 16.5986 18.0986 7.1547 8.6547 16.0986 17.5986 9.1547 18.0986 7.1547 16.0986 10.1547 19.0986 6.1547 15.0986 7.6547 16.5986 10.6547 19.5986 9.1547 18.0986 10.1547 19.0986 5.6547 14.5986 7.1547 16.0986 8.62 17.5639 6.1547 15.0986 10.6894 19.6332 9.1339 18.0778 10.1755 19.1194 7.6306 16.5744 10.1822 19.1261 7.7624 7.0721 9.6296 9.6296 16.7062 16.016 18.5735 18.5735 6.6797 6.6797 8.547 9.2373 15.6236 15.6236 17.4909 18.1812 10.4647 19.4086 5.8447 14.7886 8.2747 17.2186 5.0347 13.9786 7.4647 16.4086 8.0001 16.9439 5.8447 14.7886 11.3093 20.2532 11.9647 11.9647 20.9086 20.9086 7.6282 7.0106 7.6329 16.572 15.9544 16.5768 10.7203 9.8743 9.6441 19.6642 18.8181 18.5879 10.5125 10.5125 10.2025 0 2.5174 10.2025 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 26 27 28 28 29 29 30 31 32 33 34 35 36 37 38 38 39 39 40 41 42 43 44 45 46 47 50 51 52 53 26 38 27 39 30 31 32 34 33 35 36 37 42 43 44 45 40 41 40 46 41 47 50 51 48 49 48 49 52 53 54 55 54 55 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371F07FF8000700000000000000000000000000000000003C78F1E20000000000B1FE00001E00100800000C0CC19E0633F6F3481400A003266264008288292122200998203EEC988D66E2C4F9DB94342A6ED01BCAE827B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;tetrahydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenyl-1-piperazinyl)-4-quinolinamine;hydrate;tetrahydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;tetrahydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;tetrahydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;tetrahydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6,7-dimethoxy-2-(4-phenylpiperazino)-4-quinolyl]amine;hydrate;tetrahydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C21H24N4O2.4ClH.H2O/c2*1-26-19-12-16-17(22)13-21(23-18(16)14-20(19)27-2)25-10-8-24(9-11-25)15-6-4-3-5-7-15;;;;;/h2*3-7,12-14H,8-11H2,1-2H3,(H2,22,23);4*1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CUYXLRQTKDGOMH-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 892.294178 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H54Cl4N8O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 892.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 890.297128 59 0 0 0 0 0 0 0 7 -1