25346967 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 48 49 50 51 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 18 18 19 20 20 21 21 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 16 17 22 8 16 33 11 22 40 15 17 41 12 30 12 14 32 10 11 20 17 18 21 25 16 19 23 34 35 36 19 24 22 37 38 26 39 27 42 28 43 28 44 29 45 27 46 47 48 31 49 31 50 51 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 8 4 14 12 32 2 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 48 49 50 51 8.1301 3.8 6.3981 7.2641 4.666 5.5321 7.2641 8.1301 3.8 4.666 3.8 8.1301 6.3981 8.9962 5.5321 7.2641 4.666 5.5321 6.3981 2.9061 2.9061 5.5321 5.5321 4.666 8.9962 2 2 4.666 8.9962 7.2641 8.1301 7.5932 6.7272 8.6862 9.5331 9.3062 6.069 6.935 2.9132 4.666 6.069 2.9132 5.5321 4.1291 9.5331 1.4643 1.4643 4.1291 9.5331 6.7272 8.1301 0.81 -1.69 -5.19 2.31 -5.19 -1.69 4.31 2.81 -3.69 -3.19 -4.69 3.81 0.81 2.31 -0.69 1.31 -2.19 -3.69 -0.19 -3.1553 -5.2247 -4.69 1.31 -0.19 4.31 -3.6692 -4.7108 0.81 5.31 5.31 5.81 3.12 2.62 1.7731 2 2.8469 -3.38 -0.5 -2.5354 -5.81 -2 -5.8446 1.93 -0.5 4 -3.3571 -5.0229 1.12 5.62 5.62 6.43 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 9 9 10 11 12 13 13 15 15 18 20 21 23 24 25 26 29 30 11 22 12 30 4 10 11 20 18 21 25 19 23 19 24 22 26 27 28 28 29 27 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C608100000000000081D000001E00100000000C28C19E043EC092C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871C88808E00000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-[[(1S)-1-(2-pyridyl)ethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-[oxo-[[(1S)-1-(2-pyridinyl)ethyl]amino]methyl]phenyl]-1H-quinoline-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-<I>N</I>-[3-[[(1<I>S</I>)-1-pyridin-2-ylethyl]carbamoyl]phenyl]-1<I>H</I>-quinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxidanylidene-N-[3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-keto-N-[3-[[(1S)-1-(2-pyridyl)ethyl]carbamoyl]phenyl]-1H-quinoline-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H20N4O3/c1-15(20-10-4-5-12-25-20)26-23(30)16-7-6-8-17(13-16)27-24(31)19-14-22(29)28-21-11-3-2-9-18(19)21/h2-15H,1H3,(H,26,30)(H,27,31)(H,28,29)/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLCMXAHGSFRNNV-HNNXBMFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.15354051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H20N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=N1)NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC(=O)NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C1=CC=CC=N1)NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC(=O)NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.15354051 31 1 1 0 0 0 0 0 1 -1