68224593 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 11 11 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 12 40 13 14 15 10 13 19 7 14 26 8 15 23 16 24 25 12 13 14 11 17 12 18 22 27 28 29 20 30 21 31 32 33 34 21 35 36 37 38 39 1 1 2 2 2 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 1 2 1 1 1 1 1 7 6 8 15 23 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 6.3981 6.3981 8.9962 4.666 7.2641 8.1301 8.1301 5.5321 3.8 3.8 4.666 5.5321 6.3981 8.9962 8.9962 2.9061 2.9061 4.666 2 2 9.8622 7.5932 7.9181 7.5196 7.2641 9.3062 9.5331 8.6862 2.9132 2.9132 4.046 4.666 5.286 1.4643 1.4643 10.1722 10.3991 9.5522 4.1291 1.75 -1.25 1.75 -0.75 -1.25 0.25 0.75 1.75 0.25 -0.75 0.25 0.75 -0.75 0.75 0.25 2.25 -1.2847 0.7847 -2.25 -0.7708 0.2708 0.75 1.06 2.3326 1.6423 -0.37 1.7131 2.56 2.7869 -1.9046 1.4046 -2.25 -2.87 -2.25 -1.0829 0.5829 0.2131 1.06 1.2869 2.06 8 8 5 8 8 8 8 8 8 8 8 8 5 5 7 9 9 10 10 11 11 17 18 20 10 13 6 12 13 11 17 12 18 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 526 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000304000000000000000810000001E00100800000C2CC1980432C083C002008802A5525000820000212200088881886CC808263AC8D1B184700866D601C8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S)-1-ethyl-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-2-oxo-N-[(3S)-2-oxopentan-3-yl]-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-2-oxo-<I>N</I>-[(3<I>S</I>)-2-oxopentan-3-yl]quinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-1-methyl-2-oxo-N-[(3S)-2-oxopentan-3-yl]quinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-4-oxidanyl-2-oxidanylidene-N-[(3S)-2-oxidanylidenepentan-3-yl]quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S)-1-ethyl-2-keto-propyl]-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18N2O4/c1-4-11(9(2)19)17-15(21)13-14(20)10-7-5-6-8-12(10)18(3)16(13)22/h5-8,11,20H,4H2,1-3H3,(H,17,21)/t11-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HOMUGJGTNILAOK-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 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 CCC(C(=O)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[C@@H](C(=O)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 1 1 0 0 0 0 0 1 -1