1870014 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 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 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 19 20 20 21 22 22 23 24 25 25 27 27 28 29 29 30 30 31 32 32 33 33 33 35 35 35 36 36 36 37 37 37 38 38 38 24 23 35 26 33 31 37 34 38 10 11 14 12 13 15 14 21 17 21 12 39 40 13 41 42 43 44 45 46 16 18 19 17 20 22 24 47 25 48 23 49 27 26 50 26 28 28 51 29 30 52 31 53 32 54 34 34 55 36 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 2 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 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 4.666 2.868 2.868 10.7282 10.7282 6.3981 6.3981 7.2641 6.3981 5.532 7.2641 5.532 7.2641 6.3981 6.3981 5.532 5.532 5.532 7.2641 4.6381 7.2641 4.6381 3.732 5.532 7.2641 3.732 8.1301 6.3981 8.9962 8.1301 9.8622 8.9962 2.8718 9.8622 2 2.0077 11.5942 10.7282 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 4.9951 7.801 4.6453 4.6453 7.801 6.3981 8.9962 7.5932 8.9962 3.482 3.0861 2.3079 1.4619 1.6921 2.3198 1.472 1.6956 11.9042 12.1312 11.2842 11.3482 10.7282 10.1082 -5.25 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 2.25 -3.75 -3.75 0.7153 2.25 2.7847 1.2292 -4.75 -4.75 2.2708 2.75 -5.25 2.25 3.75 2.75 4.25 3.7741 3.75 1.2225 4.2775 2.75 5.25 -0.1674 -0.8577 -0.8577 -0.1674 -1.6423 -2.3326 -2.3326 -1.6423 -3.44 -3.44 0.0954 3.4046 -5.06 -5.87 1.63 4.06 4.87 3.6641 4.3559 1.7606 1.5304 0.6844 4.8132 4.5895 3.7417 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 27 27 29 30 31 32 14 21 17 21 16 18 19 17 20 22 24 25 23 26 26 28 28 29 30 31 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000400000000000000000000000000000000003C78C1020000000000B1F400001E02000000000C0EE19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB963C2AEEC01BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxyquinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxyquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxyquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-chlorophenyl)piperazino]-2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H31ClN4O4/c1-5-38-27-18-23-22(17-26(27)37-4)29(32-28(31-23)19-9-10-24(35-2)25(15-19)36-3)34-13-11-33(12-14-34)21-8-6-7-20(30)16-21/h6-10,15-18H,5,11-14H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZUNKCHVQMNZRCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.2033832 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31ClN4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 535.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)N=C(N=C2N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC(=C(C=C5)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)N=C(N=C2N3CCN(CC3)C4=CC(=CC=C4)Cl)C5=CC(=C(C=C5)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.2033832 38 0 0 0 0 0 0 0 1 -1