68224538 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 8 8 8 8 7 7 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 17 17 17 18 18 19 19 20 20 20 21 21 22 15 40 11 13 16 7 13 23 12 16 20 8 9 11 24 25 26 27 28 29 13 15 16 17 14 18 15 19 30 31 32 21 33 22 34 35 36 37 22 38 39 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 4.666 8.9962 6.3981 6.3981 7.2641 4.666 8.1301 8.6301 7.6301 5.5321 8.9962 3.8 6.3981 3.8 4.666 5.5321 9.8622 2.9061 2.9061 4.666 2 2 7.2641 8.0932 8.9401 9.1671 8.1671 7.3201 7.0932 9.5522 10.3991 10.1722 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 4.1291 1.75 2.25 1.75 -1.25 0.25 -1.25 0.75 -0.116 1.616 0.25 1.25 -0.75 0.75 0.25 0.75 -0.75 0.75 -1.2847 0.7847 -2.25 -0.7708 0.2708 -0.37 -0.426 -0.653 0.194 1.926 2.153 1.306 0.2131 0.44 1.2869 -1.9046 1.4046 -2.25 -2.87 -2.25 -1.0829 0.5829 2.06 8 8 8 8 8 8 8 8 8 8 8 6 6 10 10 12 12 14 14 18 19 21 12 16 15 16 14 18 15 19 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000304000000000000000810000001E00100800000C8C81980432C083C002008802A5525000820000212200088801886CC808262AC8D1B184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(1,1-dimethyl-2-oxo-propyl)-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-N-(2-methyl-3-oxobutan-2-yl)-2-oxo-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-<I>N</I>-(2-methyl-3-oxobutan-2-yl)-2-oxoquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-N-(2-methyl-3-oxobutan-2-yl)-2-oxoquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-N-(2-methyl-3-oxidanylidene-butan-2-yl)-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-N-(2-keto-1,1-dimethyl-propyl)-1-methyl-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18N2O4/c1-9(19)16(2,3)17-14(21)12-13(20)10-7-5-6-8-11(10)18(4)15(12)22/h5-8,20H,1-4H3,(H,17,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GQPSSSUJFLUTSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C(C)(C)NC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)C(C)(C)NC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 302.12665706 22 0 0 0 0 0 0 0 1 -1