69247954 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 8 8 8 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 22 13 17 22 19 22 6 7 10 8 9 12 8 23 24 9 25 26 27 28 29 30 11 31 32 13 33 34 35 36 37 14 15 38 16 39 18 20 18 19 40 21 21 41 42 43 44 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 1 1 1 2 1 1 2 1 1 2 1 1 1 1 14 13 38 15 16 39 3 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 7.1962 12.4725 12.4725 4.5981 2.866 4.5981 3.732 3.732 2.866 5.4641 6.3301 2 7.1962 8.0622 8.9282 9.7942 11.5263 10.6603 11.5263 9.7942 10.6603 13.0561 4.8101 5.2087 4.1306 3.3335 3.3335 4.1306 2.654 2.2554 5.8626 5.0656 5.9316 6.7287 1.69 1.4631 2.31 8.0622 8.9282 10.6603 9.2573 10.6603 13.517 13.517 1.5 0.3047 -1.3047 0 -1 -1 0.5 -1.5 -0 0.5 0 -1.5 0.5 0 0.5 0 0 0.5 -1 -1 -1.5 -0.5 -1.5826 -0.8923 0.9749 0.9749 -1.975 -1.975 0.5826 -0.1077 0.9749 0.9749 -0.4749 -0.4749 -0.9631 -1.81 -2.0369 -0.62 1.12 1.12 -1.31 -2.12 -0.9147 -0.0853 1 8 8 8 8 8 8 14 16 16 17 17 19 20 15 18 20 18 19 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C4000000000000048010000001E00000000000C04C19807320E830004008802A05200000208002020000888010E88C81D662A84B11AB4302224C0118EA98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pent-1-en-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-5-(4-methyl-1-piperazinyl)-1-penten-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pent-1-en-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pent-1-en-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pent-1-en-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazino)pent-1-en-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)7-6-15(20)4-2-14-3-5-16-17(12-14)22-13-21-16/h2-5,12H,6-11,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RNLSIRYNJRVKOF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.16304257 22 0 0 0 1 0 1 0 1 -1