59467587 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 19 20 20 21 21 22 22 25 25 25 26 26 26 27 27 27 13 22 25 23 26 24 27 16 8 9 12 10 11 13 10 28 29 11 30 31 32 33 34 35 36 37 38 14 15 39 16 40 18 19 20 21 19 41 44 24 42 23 43 23 24 45 46 47 48 49 50 51 52 53 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 14 13 39 15 40 16 2 1 18 16 41 19 44 17 2 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 8.0622 4.5981 2.866 6.3301 4.5981 7.1962 7.1962 6.3301 8.0622 6.3301 8.0622 7.1962 7.1962 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 5.4641 3.732 4.5981 3.732 5.4641 3.732 2 7.1962 6.1181 5.7196 8.6728 8.2742 5.7196 6.1181 8.2742 8.6728 7.8162 7.1962 6.5762 5.7932 6.8671 6.001 6.001 3.1951 4.0611 3.422 3.1951 4.042 2.31 1.4631 1.69 7.5062 7.7331 6.8862 1.5 -5.5 -4.5 -4.5 0.5 5 3 4.5 4.5 3.5 3.5 6 2 1.5 0.5 0 -2.5 -1 -1.5 -3 -3 -4.5 -4 -4 -6 -4 -4 5.0826 4.3923 4.3923 5.0826 3.6077 2.9174 2.9174 3.6077 6 6.62 6 1.81 0.19 -1.31 -2.69 -2.69 -1.19 -5.4631 -6.31 -6.5369 -3.4631 -3.69 -4.5369 -4.5369 -3.69 -3.4631 8 8 8 8 8 8 17 17 20 21 22 22 20 21 24 23 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 541 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04C198063206830004008802A15210008208002020000888000E88C80D672284311A90302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-1-(4-methyl-1-piperazinyl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,5<I>E</I>)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-1-(4-methylpiperazin-1-yl)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,5E)-1-(4-methylpiperazino)-6-(3,4,5-trimethoxyphenyl)hexa-2,5-diene-1,4-dione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26N2O5/c1-21-9-11-22(12-10-21)19(24)8-7-16(23)6-5-15-13-17(25-2)20(27-4)18(14-15)26-3/h5-8,13-14H,9-12H2,1-4H3/b6-5+,8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVEJWGKOGHNWBV-BSWSSELBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.18417193 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)C=CC(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C(=O)/C=C/C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 374.18417193 27 0 0 0 2 2 0 0 1 -1