58138064 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 8 8 8 8 7 7 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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 13 13 14 14 16 16 16 17 17 18 19 19 19 20 20 20 20 22 22 23 23 24 24 25 25 26 26 27 12 42 11 15 21 7 10 11 15 19 39 8 13 12 14 11 12 15 16 28 29 17 30 18 31 32 33 34 18 35 36 21 37 38 21 22 40 41 23 24 25 43 26 44 27 45 27 46 47 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 4.666 6.3981 6.3981 8.9962 4.666 7.2641 3.8 3.8 5.5321 4.666 5.5321 4.666 2.9061 2.9061 6.3981 5.5321 2 2 8.1301 9.8622 8.9962 10.7282 11.5942 10.7282 12.4603 11.5942 12.4603 4.0555 4.454 2.9132 2.9132 5.2221 6.069 5.8421 1.4643 1.4643 8.5287 7.7316 7.2641 10.2607 9.4637 4.1291 11.5942 10.1913 12.9972 11.5942 12.9972 2.095 -0.905 2.095 -0.405 -0.905 0.595 -0.405 0.595 0.595 -1.905 -0.405 1.095 -0.9397 1.1297 1.095 -2.405 -0.4258 0.6158 1.095 1.095 0.595 0.595 1.095 -0.405 0.595 -0.905 -0.405 -1.7973 -2.4876 -1.5596 1.7496 -2.9419 -2.715 -1.8681 -0.7379 0.9279 1.57 1.57 -0.025 1.57 1.57 2.405 1.715 -0.715 0.905 -1.525 -0.715 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 8 9 9 13 14 17 22 22 23 24 25 26 7 11 8 13 12 14 11 12 17 18 18 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000000000000306080000000000000814000001E00100800000C0CC1980432C083C002008802A5525000820000212200088881886CC808263AC8D5B184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-hydroxy-2-oxo-N-(2-oxo-3-phenyl-propyl)quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-hydroxy-2-oxo-N-(2-oxo-3-phenylpropyl)-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-hydroxy-2-oxo-<I>N</I>-(2-oxo-3-phenylpropyl)quinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-hydroxy-2-oxo-N-(2-oxo-3-phenylpropyl)quinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-oxidanyl-2-oxidanylidene-N-(2-oxidanylidene-3-phenyl-propyl)quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-hydroxy-2-keto-N-(2-keto-3-phenyl-propyl)quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N2O4/c1-2-23-17-11-7-6-10-16(17)19(25)18(21(23)27)20(26)22-13-15(24)12-14-8-4-3-5-9-14/h3-11,25H,2,12-13H2,1H3,(H,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QHVSJQPTQBBSCL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.14230712 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC(=O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC(=O)CC3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.14230712 27 0 0 0 0 0 0 0 1 -1