56593281 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 8 8 8 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 24 24 25 25 26 27 28 28 29 29 30 31 31 32 32 33 34 34 36 36 37 37 38 38 39 40 41 41 41 42 42 42 43 43 43 44 44 44 27 41 30 42 33 43 35 44 11 12 15 13 14 22 16 17 21 18 19 25 21 23 23 26 13 45 46 14 47 48 49 50 51 52 20 53 54 18 55 56 19 57 58 59 60 61 62 23 63 64 24 27 28 26 29 30 31 32 34 36 65 33 66 37 38 67 35 68 35 39 69 39 70 40 71 40 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 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 12.4602 4.666 2.868 2.868 8.9962 10.7282 6.3981 6.3981 7.2641 6.3981 8.9962 9.8622 9.8622 10.7282 8.1301 5.532 7.2641 5.532 7.2641 8.1301 6.3981 11.5942 7.2641 5.532 6.3981 5.532 12.4602 11.5942 4.6381 5.532 7.2641 4.6381 3.732 13.3263 3.732 12.4602 5.532 7.2641 13.3263 6.3981 13.3263 3.8 2 2.8718 8.7841 8.3856 9.4636 10.2607 10.2607 9.4636 10.9403 11.3388 7.9181 7.5195 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 8.3422 8.7407 11.0573 4.6453 7.801 4.6453 13.8632 12.4602 4.9951 7.801 13.8632 6.3981 13.0163 13.8632 13.6363 3.49 3.2631 4.11 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 3.25 -4.25 -0.2742 1.7742 3.25 4.25 -1.25 -3.25 0.25 1.75 4.25 2.75 4.75 3.25 2.75 -1.75 -1.75 -2.75 -2.75 1.75 -0.25 4.75 1.25 0.25 -4.25 1.25 4.25 5.75 -0.2847 -4.75 -4.75 1.7847 0.2292 4.75 1.2708 6.25 -5.75 -5.75 5.75 -6.25 2.75 -4.75 0.2225 2.7741 4.8326 4.1423 2.275 2.275 5.225 5.225 2.6674 3.3577 3.3326 2.6423 -1.1674 -1.8577 -1.8577 -1.1674 -2.6423 -3.3326 -3.3326 -2.6423 1.1674 1.8577 6.06 -0.9046 -4.44 2.4046 4.44 6.87 -6.06 -6.06 6.06 -6.87 2.2131 2.44 3.2869 -4.2131 -5.06 -5.2869 0.7606 0.5304 -0.3156 2.7718 3.3941 2.7765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 21 22 22 24 24 25 25 26 27 28 29 30 31 32 33 34 36 37 38 21 23 23 26 24 27 28 26 29 30 31 32 34 36 33 37 38 35 35 39 39 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 856 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8000000000000000000000000000000000000003C78F1020000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-[2-[4-(2-methoxyphenyl)piperazino]ethyl]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H42N6O4/c1-41-29-11-7-5-9-27(29)38-17-15-37(16-18-38)14-13-33-35-26-24-32(44-4)31(43-3)23-25(26)34(36-33)40-21-19-39(20-22-40)28-10-6-8-12-30(28)42-2/h5-12,23-24H,13-22H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YVDRBUFQCDWPFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.32675384 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H42N6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)CCC3=NC4=CC(=C(C=C4C(=N3)N5CCN(CC5)C6=CC=CC=C6OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)CCC3=NC4=CC(=C(C=C4C(=N3)N5CCN(CC5)C6=CC=CC=C6OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.32675384 44 0 0 0 0 0 0 0 1 -1