59740791 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 12 14 6 11 12 9 14 33 16 28 7 29 30 8 10 9 13 15 14 31 18 19 16 17 32 20 34 21 20 35 22 36 23 37 38 25 26 24 39 24 40 41 27 42 43 44 45 28 46 47 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 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 6.3981 6.3981 5.5321 4.666 7.2641 4.666 4.666 3.8 3.8 5.5321 5.5321 6.3981 2.9061 5.5321 2.9061 7.2641 2 6.3981 4.666 2 8.1301 6.3981 4.666 5.5321 8.9962 8.1301 8.9962 8.1301 4.454 4.0555 6.069 2.9132 4.666 2.9132 1.4643 6.935 4.1291 1.4643 6.935 4.1291 5.5321 9.5331 7.5101 8.1301 8.7501 9.5331 8.1301 -0.94 -2.94 0.56 -2.94 1.56 0.06 -0.94 -1.44 -2.44 -1.44 1.56 0.06 -0.9053 -2.44 -2.9747 0.56 -1.4192 2.06 2.06 -2.4608 0.06 3.06 3.06 3.56 0.56 -0.94 1.56 2.06 0.6426 -0.0477 -1.13 -0.2854 -3.56 -3.5946 -1.1071 1.75 1.75 -2.7729 3.37 3.37 4.18 0.25 -0.94 -1.56 -0.94 1.87 2.68 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 8 9 10 11 11 13 15 16 17 18 19 21 22 23 25 27 9 14 16 28 8 10 9 13 15 14 18 19 17 20 21 20 22 23 25 24 24 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C608100000000000081D000001E00100000000C08C19E043EC093C81000A8033577540082802037022008D821B864D80860F2C095B1942108609600C8C9071888800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenyl-pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenyl-2-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-<I>N</I>-[(2-oxo-1<I>H</I>-quinolin-4-yl)methyl]-<I>N</I>-phenylpyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]-N-phenylpyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(2-oxidanylidene-1H-quinolin-4-yl)methyl]-N-phenyl-pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2-keto-1H-quinolin-4-yl)methyl]-3-methyl-N-phenyl-picolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19N3O2/c1-16-8-7-13-24-22(16)23(28)26(18-9-3-2-4-10-18)15-17-14-21(27)25-20-12-6-5-11-19(17)20/h2-14H,15H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CZSGUAFEIDMKEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=CC=C1)C(=O)N(CC2=CC(=O)NC3=CC=CC=C32)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(N=CC=C1)C(=O)N(CC2=CC(=O)NC3=CC=CC=C32)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 62.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.147726857 28 0 0 0 0 0 0 0 1 -1