5213858 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 8 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 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 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 27 28 28 29 29 30 30 31 31 31 32 33 33 33 34 34 36 36 36 37 37 37 38 38 38 39 39 39 17 31 25 33 26 36 32 38 35 39 10 11 14 12 13 15 14 21 19 21 12 40 41 13 42 43 44 45 46 47 16 17 18 19 20 22 24 48 23 25 49 28 27 50 26 51 27 52 26 53 29 30 32 54 34 55 56 57 58 35 37 59 60 35 61 62 63 64 65 66 67 68 69 70 71 72 73 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 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 5.5301 3.732 3.732 11.5923 11.5923 7.2622 7.2622 8.1282 7.2622 8.1282 6.3961 8.1282 6.3961 7.2622 7.2622 6.3961 6.3961 8.1282 6.3961 5.5022 8.1282 6.3961 5.5022 8.1282 4.5961 4.5961 7.2622 8.9942 9.8602 8.9942 4.6641 10.7263 2.8641 9.8602 10.7263 3.7359 2 12.4583 11.5923 8.7388 8.3402 6.1841 5.7856 8.3402 8.7388 5.7856 6.1841 8.6651 5.5094 5.8592 5.5094 8.6651 7.2622 9.8602 8.4573 4.3541 4.1272 4.9741 3.2608 2.4637 9.8602 4.3559 3.7383 3.1159 1.6879 1.4643 2.3121 12.7683 12.9953 12.1483 12.2123 11.5923 10.9723 -3.25 0.7258 2.7742 2.25 4.25 -0.25 -2.25 1.25 2.75 -0.75 -0.75 -1.75 -1.75 0.75 -3.25 1.25 -3.75 -3.75 2.25 0.7153 2.25 -4.75 2.7847 -4.75 1.2292 2.2708 -5.25 2.75 2.25 3.75 -3.75 2.75 1.2225 4.25 3.75 3.7741 0.7192 2.75 5.25 -0.8577 -0.1674 -0.1674 -0.8577 -2.3326 -1.6423 -1.6423 -2.3326 -3.44 0.0954 -5.06 3.4046 -5.06 -5.87 1.63 4.06 -3.2131 -4.06 -4.2869 1.699 1.6959 4.87 3.7718 4.3941 3.7765 1.2549 0.4071 0.1834 2.2131 3.06 3.2869 5.25 5.87 5.25 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 9 9 14 15 15 16 16 17 18 19 20 22 23 24 25 28 28 29 30 32 34 14 21 19 21 16 17 18 19 20 22 24 23 25 27 26 27 26 29 30 32 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB8000000000000000000000000000000000000003C78C1020000000000B1F400001E00000000000C0CE19F0633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB973C2AEEC01BDAE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H34N4O5/c1-6-39-28-18-21-22(19-27(28)38-5)31-29(20-11-12-25(36-3)26(17-20)37-4)32-30(21)34-15-13-33(14-16-34)23-9-7-8-10-24(23)35-2/h7-12,17-19H,6,13-16H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CGCNXTNLHCYUGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.25292020 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H34N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=C(C=C3)OC)OC)N4CCN(CC4)C5=CC=CC=C5OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=C(C=C3)OC)OC)N4CCN(CC4)C5=CC=CC=C5OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.25292020 39 0 0 0 0 0 0 0 1 -1