54690395 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 8 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 16 16 17 17 18 18 18 19 19 20 22 23 24 24 25 15 39 12 21 8 10 12 21 22 40 22 24 23 25 9 26 27 13 28 29 11 16 15 17 14 18 30 31 15 21 19 32 20 33 34 35 36 20 37 38 23 41 25 42 43 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 41 42 43 4.666 6.3981 6.3981 4.666 7.2641 8.1301 9.8622 4.666 5.5321 3.8 3.8 5.5321 5.5321 5.5321 4.666 2.9061 2.9061 6.3981 2 2 6.3981 8.1301 8.9962 8.9962 9.8622 4.0555 4.454 6.1426 5.7441 4.9215 5.32 2.9132 2.9132 6.0881 6.935 6.7081 1.4643 1.4643 4.1291 7.2641 8.9962 8.9962 10.3991 2.75 -0.25 2.75 -0.25 1.25 2.75 1.75 -1.25 -1.75 0.25 1.25 0.25 -2.75 1.25 1.75 -0.2847 1.7847 -3.25 0.2292 1.2708 1.75 1.75 1.25 3.25 2.75 -1.1423 -1.8326 -1.8577 -1.1674 -2.6423 -3.3326 -0.9046 2.4046 -3.7869 -3.56 -2.7131 -0.0829 1.5829 3.06 0.63 0.63 3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 10 10 11 11 12 14 16 17 19 22 24 10 12 22 24 23 25 11 16 15 17 14 15 19 20 20 23 25 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C408000000000000081C000001E00100800000C0CC19A043FF093C81200A8023777740082802D31322009C801187CC888666AC8D9919470086ED703C8D92790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-4-hydroxy-2-oxo-N-pyrazin-2-yl-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-4-hydroxy-2-oxo-N-(2-pyrazinyl)-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-4-hydroxy-2-oxo-<I>N</I>-pyrazin-2-ylquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-4-hydroxy-2-oxo-N-pyrazin-2-ylquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-4-oxidanyl-2-oxidanylidene-N-pyrazin-2-yl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-butyl-4-hydroxy-2-keto-N-pyrazin-2-yl-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18N4O3/c1-2-3-10-22-13-7-5-4-6-12(13)16(23)15(18(22)25)17(24)21-14-11-19-8-9-20-14/h4-9,11,23H,2-3,10H2,1H3,(H,20,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGNYNEXWFXSGRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.13789045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CN=C3)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CN=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.13789045 25 0 0 0 0 0 0 0 1 -1