53383120 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 52 53 54 55 56 57 58 59 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 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 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 27 27 28 28 29 29 30 30 30 31 31 31 32 33 33 34 34 35 10 11 7 8 11 10 15 37 12 13 24 25 9 10 36 12 14 16 17 13 18 19 22 38 20 21 24 39 25 40 23 41 28 29 26 30 27 31 23 42 43 44 45 32 46 32 47 33 48 34 49 50 51 52 53 54 55 56 35 57 35 58 59 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 7 3 9 10 36 3 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 52 53 54 55 56 57 58 59 3.732 7.1962 5.4641 4.5981 5.4641 8.0622 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 3.7041 3.732 7.1962 6.3301 3.7041 7.1962 2.866 3.732 2.7981 2.7981 8.0622 7.1962 2 2.866 8.0622 7.1962 2.866 4.5981 2 8.9282 8.0622 8.9282 4.9272 5.135 3.7113 7.1962 5.7932 3.7113 2.2623 2.2623 8.5991 7.1962 1.4631 2.866 8.0622 6.6592 3.486 2.866 2.246 4.2881 5.135 4.9081 1.4631 9.4651 8.0622 9.4651 -0.5 0.5 0.5 -2 2.5 -2 -0.5 1 -1 -1 1 2 2 0.4653 -2.5 -0.5 -2 2.5347 2.5 -2 -3.5 0.9792 2.0208 -1 -2.5 -2.5 -4 2 3.5 -1 -4 -3.5 2.5 4 3.5 -0.19 -2.31 -0.1546 0.12 -2.31 3.1546 0.6671 2.3329 -0.69 -3.12 -2.19 -4.62 1.38 3.81 -1 -0.38 -1 -4.5369 -4.31 -3.4631 -3.81 2.19 4.62 3.81 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 8 8 9 9 11 12 14 15 15 16 17 18 19 19 20 21 22 26 27 28 29 33 34 8 11 12 13 24 25 10 12 14 16 17 13 18 22 20 21 24 25 23 28 29 26 27 23 32 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 776 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 1 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 00000371E07BB0000000000000000000000000000000000000003C60C102000000000081D400001E00100000000C28C19A043EC093C81000A8033577540082802031022008D821B874980860F2C095B1942008609600C8C8071889C08E00000200000200200000040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenyl-1-quinoxalinyl)-2-pyridin-4-ylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-(2-oxo-3-phenylquinoxalin-1-yl)-2-pyridin-4-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)-2-pyridin-4-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,6-dimethylphenyl)-2-(2-keto-3-phenyl-quinoxalin-1-yl)-2-(4-pyridyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H24N4O2/c1-19-9-8-10-20(2)25(19)32-28(34)27(22-15-17-30-18-16-22)33-24-14-7-6-13-23(24)31-26(29(33)35)21-11-4-3-5-12-21/h3-18,27H,1-2H3,(H,32,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JQWGYEKBMATOTF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C2=CC=NC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.18992602 35 1 0 1 0 0 0 0 1 -1