52109699 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 8 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 31 31 31 30 31 7 8 17 13 14 18 15 16 20 17 18 18 21 9 32 33 10 34 35 11 36 37 12 38 39 12 40 41 42 43 15 44 45 16 46 47 48 49 50 51 19 21 22 23 24 25 26 52 28 53 29 54 27 55 27 56 57 30 58 30 59 60 61 62 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 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 11.5942 4.666 6.3981 8.1301 5.5321 4.666 5.567 3.7651 5.7895 3.5425 5.166 4.166 6.3981 7.2641 7.2641 8.1301 4.666 5.5321 3.8 8.9962 3.8 2.9061 9.8622 8.9962 2.9061 2 2 10.7282 9.8622 10.7282 11.5942 6.187 5.705 3.6271 3.1451 6.1761 6.3481 2.9839 3.156 5.0281 5.7246 3.6074 4.304 6.186 5.7875 6.8656 7.6626 7.6626 6.8656 8.3422 8.7407 2.9132 9.8622 8.4592 2.9132 1.4643 1.4643 11.2651 9.8622 12.2142 11.5942 10.9742 3.5953 -2.4047 0.5953 1.5953 -0.9047 0.5953 -2.8386 -2.8386 -3.8135 -3.8135 -4.5953 -4.5953 1.5953 0.0953 2.0953 0.5953 -1.4047 0.0953 -0.9047 2.0953 0.0953 -1.4393 1.5953 3.0953 0.63 -0.9255 0.1161 2.0953 3.5953 3.0953 4.5953 -2.8386 -2.2341 -2.2341 -2.8386 -4.2982 -3.5445 -3.5445 -4.2982 -5.1998 -4.8643 -4.8643 -5.1998 2.1779 1.4877 -0.3796 -0.3796 2.5703 2.5703 0.0127 0.703 -2.0593 0.9753 3.4053 1.2499 -1.2376 0.4282 1.7853 4.2153 4.5953 5.2153 4.5953 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 17 19 19 20 20 21 22 23 24 25 26 28 29 17 18 18 21 19 21 22 23 24 25 26 28 29 27 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C7881000580000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122A00998203E6C988C6EA2C4F9DB9434286CC013C8E827B0C0000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-azepanyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(azepan-1-yl)-2-[4-(4-methoxyphenyl)piperazino]quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H31N5O/c1-31-21-12-10-20(11-13-21)28-16-18-30(19-17-28)25-26-23-9-5-4-8-22(23)24(27-25)29-14-6-2-3-7-15-29/h4-5,8-13H,2-3,6-7,14-19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GVPCSLCOPKJLJQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.25286063 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H31N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.25286063 31 0 0 0 0 0 0 0 1 -1