54725344 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 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 32 33 34 34 34 11 54 12 55 13 14 13 17 24 14 18 25 8 9 10 35 11 13 12 14 19 20 15 16 17 22 18 23 26 27 21 36 28 37 29 34 30 38 31 39 40 41 42 43 44 45 32 46 33 47 29 48 49 32 50 33 51 52 53 56 57 58 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 48 49 50 51 52 53 54 55 56 57 58 8.1301 4.666 6.9221 5.8741 8.1301 4.666 6.3981 7.2641 5.5321 6.3981 8.1301 4.666 7.2641 5.5321 8.9962 3.8 8.9962 3.8 5.5321 7.2641 5.5321 9.8901 2.9061 8.1301 4.666 9.8901 2.9061 7.2641 6.3981 10.7962 2 10.7962 2 4.666 6.3981 4.9951 7.801 9.8829 2.9132 7.5101 8.1301 8.7501 4.046 4.666 5.286 9.8829 2.9132 7.801 6.3981 11.3319 1.4643 11.3319 1.4643 8.6671 4.1291 4.976 4.1291 4.356 1 1 -2.4397 -2.4397 -2 -2 0 -0.5 -0.5 1 -0 0 -1.5 -1.5 -0.5 -0.5 -1.5 -1.5 1.5 1.5 2.5 0.0347 0.0347 -3 -3 -2.0347 -2.0347 2.5 3 -0.4792 -0.4792 -1.5208 -1.5208 3 -0.62 1.19 1.19 0.6546 0.6546 -3 -3.62 -3 -3 -3.62 -3 -2.6546 -2.6546 2.81 3.62 -0.1671 -0.1671 -1.8329 -1.8329 1.31 1.31 3.5369 3.31 2.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 8 9 9 10 10 11 12 15 15 16 16 17 18 19 20 21 22 23 26 27 28 30 31 13 17 14 18 11 13 12 14 19 20 15 16 17 22 18 23 26 27 21 28 29 30 31 32 33 29 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 846 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003060C1020000000000815000001E00000800000D0C81980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798CBE08E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-3-quinolyl)-(m-tolyl)methyl]-1-methyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-(3-methylphenyl)methyl]-1-methyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(3-methylphenyl)methyl]-1-methylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(3-methylphenyl)methyl]-1-methylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methyl-3-[(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)-(3-methylphenyl)methyl]-4-oxidanyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-[(4-hydroxy-2-keto-1-methyl-3-quinolyl)-(m-tolyl)methyl]-1-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H24N2O4/c1-16-9-8-10-17(15-16)22(23-25(31)18-11-4-6-13-20(18)29(2)27(23)33)24-26(32)19-12-5-7-14-21(19)30(3)28(24)34/h4-15,22,31-32H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JHYIKEZFDIIQMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C5N(C4=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C5N(C4=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.17360725 34 0 0 0 0 0 0 0 1 -1