56928026 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 14 17 22 7 8 11 9 10 13 12 22 40 9 29 30 10 31 32 33 34 35 36 12 14 17 37 38 39 15 16 18 17 19 20 41 21 42 21 43 44 23 24 25 26 45 27 46 28 47 28 48 49 2 2 2 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 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 6.3301 6.3301 5.4641 4.5981 2.866 4.5981 3.732 4.5981 2.866 3.732 5.4641 5.4641 2 6.3301 7.1962 7.1962 6.3301 8.0901 8.0901 8.9962 8.9962 4.5981 3.732 3.732 2.866 2.866 2 2 3.3335 4.1306 5.2087 4.8101 2.2554 2.654 4.1306 3.3335 2.31 1.4631 1.69 4.0611 8.0829 8.0829 9.5319 9.5319 4.269 2.866 2.866 1.4631 1.4631 2.75 -1.25 -1.75 1.75 2.75 -0.25 1.25 2.75 1.75 3.25 1.25 0.25 3.25 1.75 1.25 0.25 -0.25 1.7847 -0.2847 1.2708 0.2292 -1.25 -1.75 -2.75 -1.25 -3.25 -1.75 -2.75 0.7751 0.7751 2.6423 3.3326 1.8577 1.1674 3.725 3.725 3.7869 3.56 2.7131 0.06 2.4046 -0.9046 1.5829 -0.0829 -3.06 -0.63 -3.87 -1.44 -3.06 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 18 19 20 23 23 24 25 26 27 16 18 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6081000000000000814000001E00100000000C0CC19804320083C000008802A55250008200002400000888018804C80860328095319421086084008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-methylpiperazin-1-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N3O3/c1-24-11-13-25(14-12-24)19-18(23-22(28)15-7-3-2-4-8-15)20(26)16-9-5-6-10-17(16)21(19)27/h2-10H,11-14H2,1H3,(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YGZBKVXCMOIONB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.15829154 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.15829154 28 0 0 0 0 0 0 0 1 -1