551161 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 8 8 8 7 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 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 23 14 17 22 7 8 11 9 10 13 12 22 35 9 24 25 10 26 27 28 29 30 31 12 14 17 32 33 34 15 16 18 17 19 20 36 21 37 21 38 39 23 40 41 42 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 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 6.3301 6.3301 5.4641 4.5981 2.866 4.5981 4.5981 3.732 3.732 2.866 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 4.8101 5.2087 4.1306 3.3335 3.3335 4.1306 2.654 2.2554 1.69 1.4631 2.31 4.0611 8.0829 8.0829 9.5319 9.5319 4.042 3.1951 3.422 -2 2 2.5 -1 -2 1 -2 -0.5 -2.5 -1 -0.5 0.5 -2.5 -1 -0.5 0.5 1 -1.0347 1.0347 -0.5208 0.5208 2 2.5 -2.5826 -1.8923 -0.0251 -0.0251 -2.975 -2.975 -0.4174 -1.1077 -1.9631 -2.81 -3.0369 0.69 -1.6546 1.6546 -0.8329 0.8329 3.0369 2.81 1.9631 8 8 8 8 8 8 15 15 16 18 19 20 16 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 561 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC19804320083C000008802A55250000200002400000888018800C80860328095319421002094008889C71989808E80000000001000000000000000200000000000000000 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]acetamide 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]acetamide 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]acetamide 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]acetamide 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]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-diketo-3-(4-methylpiperazino)-2-naphthyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H19N3O3/c1-11(21)18-14-15(20-9-7-19(2)8-10-20)17(23)13-6-4-3-5-12(13)16(14)22/h3-6H,7-10H2,1-2H3,(H,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYHGHJZKIQEWQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.14264148 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H19N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCN(CC3)C 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 2021.10.14 313.14264148 23 0 0 0 0 0 0 0 1 -1