55436024 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 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 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 10 11 11 13 13 14 14 15 15 17 17 17 18 19 19 20 21 21 22 22 24 24 24 25 26 27 27 28 28 29 29 30 12 16 23 10 16 33 12 14 35 23 24 44 26 29 9 10 13 11 12 15 16 31 19 32 18 21 20 34 18 22 23 36 20 37 38 25 39 25 40 26 41 42 43 27 28 45 30 46 30 47 48 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 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 48 3.8 6.3981 8.1301 4.666 5.5321 7.2641 7.2641 3.8 4.666 3.8 5.5321 4.666 2.9061 5.5321 2.9061 5.5321 6.3981 6.3981 2 2 4.666 5.5321 7.2641 8.1301 4.666 8.1301 8.9962 8.9962 7.2641 8.1301 6.069 2.9132 4.666 2.9132 6.069 6.935 1.4643 1.4643 4.1291 5.5321 8.3422 8.7407 4.1291 6.7272 9.5331 9.5331 6.7272 8.1301 -1.69 -5.19 0.81 -5.19 -1.69 2.31 4.31 -3.69 -3.19 -4.69 -3.69 -2.19 -3.1553 -0.69 -5.2247 -4.69 0.81 -0.19 -3.6692 -4.7108 -0.19 1.31 1.31 2.81 0.81 3.81 4.31 5.31 5.31 5.81 -3.38 -2.5354 -5.81 -5.8446 -2 -0.5 -3.3571 -5.0229 -0.5 1.93 2.2274 2.9177 1.12 2.62 4 5.62 5.62 6.43 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 7 7 8 8 8 9 10 11 13 14 14 15 17 17 19 21 22 26 27 28 29 10 16 26 29 9 10 13 11 15 16 19 18 21 20 18 22 20 25 25 27 28 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 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 00000371E07BB0000000000000000000000000000000000000003C608100000000000081D000001E00100000000C08C19E043CC092C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871C88808E00000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-N-[3-(2-pyridylmethylcarbamoyl)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-(2-pyridinylmethylamino)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-(pyridin-2-ylmethylcarbamoyl)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-(pyridin-2-ylmethylcarbamoyl)phenyl]-1H-quinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxidanylidene-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1H-quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-keto-N-[3-(2-pyridylmethylcarbamoyl)phenyl]-1H-quinoline-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H18N4O3/c28-21-13-19(18-9-1-2-10-20(18)27-21)23(30)26-16-8-5-6-15(12-16)22(29)25-14-17-7-3-4-11-24-17/h1-13H,14H2,(H,25,29)(H,26,30)(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KEYGDYMDSXGKRL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.13789045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H18N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CC=CC=N4 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 2021.05.07 398.13789045 30 0 0 0 0 0 0 0 1 -1