54725348 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 60 61 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 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 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 21 22 23 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 32 33 34 35 35 35 11 55 12 56 13 14 13 17 26 14 18 27 8 9 10 36 11 13 12 14 19 20 15 16 17 24 18 25 28 29 22 37 23 38 22 23 30 39 40 31 41 32 42 43 44 45 46 47 48 33 49 34 50 35 51 52 33 53 34 54 57 58 59 60 61 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 59 60 61 4.666 8.1301 5.8741 6.9221 4.666 8.1301 6.3981 5.5321 7.2641 6.3981 4.666 8.1301 5.5321 7.2641 3.8 8.9962 3.8 8.9962 5.5321 7.2641 6.3981 5.5321 7.2641 2.9061 9.8901 4.666 8.1301 2.9061 9.8901 6.3981 2 10.7962 2 10.7962 7.2641 6.3981 4.9951 7.801 4.9951 7.801 2.9132 9.8829 4.046 4.666 5.286 7.5101 8.1301 8.7501 2.9132 9.8829 6.186 5.7875 1.4643 11.3319 4.1291 8.6671 1.4643 11.3319 7.5741 7.801 6.9541 0.25 0.25 -3.1897 -3.1897 -2.75 -2.75 -0.75 -1.25 -1.25 0.25 -0.75 -0.75 -2.25 -2.25 -1.25 -1.25 -2.25 -2.25 0.75 0.75 2.25 1.75 1.75 -0.7153 -0.7153 -3.75 -3.75 -2.7847 -2.7847 3.25 -1.2292 -1.2292 -2.2708 -2.2708 3.75 -1.37 0.44 0.44 2.06 2.06 -0.0954 -0.0954 -3.75 -4.37 -3.75 -3.75 -4.37 -3.75 -3.4046 -3.4046 3.8326 3.1423 -0.9171 -0.9171 0.56 0.56 -2.5829 -2.5829 3.2131 4.06 4.2869 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 21 24 25 28 29 31 32 13 17 14 18 11 13 12 14 19 20 15 16 17 24 18 25 28 29 22 23 22 23 31 32 33 34 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 854 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003060C1020000000000815000001E00000800000D0C81980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798CBE08EC0000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxo-3-quinolyl)methyl]-4-hydroxy-1-methyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)methyl]-4-hydroxy-1-methyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-4-hydroxy-1-methylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)-(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)methyl]-1-methyl-4-oxidanyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-ethylphenyl)-(4-hydroxy-2-keto-1-methyl-3-quinolyl)methyl]-4-hydroxy-1-methyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H26N2O4/c1-4-17-13-15-18(16-14-17)23(24-26(32)19-9-5-7-11-21(19)30(2)28(24)34)25-27(33)20-10-6-8-12-22(20)31(3)29(25)35/h5-16,23,32-33H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OEPOGFIQTLDVCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.18925731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H26N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=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 CCC1=CC=C(C=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 2021.05.07 466.18925731 35 0 0 0 0 0 0 0 1 -1