56593293 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 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 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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 24 26 27 27 27 28 28 28 29 29 29 30 30 30 15 28 22 29 25 30 8 9 12 10 11 13 12 19 16 19 10 31 32 11 33 34 35 36 37 38 14 15 17 16 18 21 20 23 39 22 40 24 25 41 26 42 25 26 43 27 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 2 1 1 1 1 1 1 1 1 1 2 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 4.666 2.868 2.868 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 5.532 3.732 7.2641 8.1301 3.732 6.3981 8.1301 3.8 2 2.8718 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 7.801 4.6453 4.6453 4.9951 7.801 8.3422 8.7407 6.3981 8.7501 8.1301 7.5101 3.49 3.2631 4.11 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -2.5121 1.4638 3.5121 0.4879 -1.5121 1.9879 3.4879 -0.0121 -0.0121 -1.0121 -1.0121 1.4879 -2.5121 1.9879 -3.0121 2.9879 -3.0121 1.4533 2.9879 3.5226 -4.0121 1.9671 -4.0121 3.4879 3.0087 -4.5121 4.4879 -3.0121 1.9604 4.5121 0.5705 -0.1197 -0.1197 0.5705 -0.9044 -1.5947 -1.5947 -0.9044 -2.7021 0.8333 4.1426 -4.3221 -4.3221 2.9053 3.5956 -5.1321 4.4879 5.1079 4.4879 -2.4751 -3.3221 -3.549 2.4986 2.2684 1.4223 4.5097 5.1321 4.5145 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 13 13 14 14 15 16 17 18 20 21 22 23 12 19 16 19 14 15 17 16 18 21 20 23 22 25 26 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 531 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-ethyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N4O3/c1-5-22-24-17-15-21(30-4)20(29-3)14-16(17)23(25-22)27-12-10-26(11-13-27)18-8-6-7-9-19(18)28-2/h6-9,14-15H,5,10-13H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PDEAKHQWPNWDTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.21614077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.21614077 30 0 0 0 0 0 0 0 1 -1