70885252 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 24 26 26 26 27 27 27 19 25 12 22 44 24 45 25 8 10 12 11 17 9 28 29 11 13 11 14 15 16 30 18 31 18 19 17 20 21 32 33 34 22 35 23 36 23 37 25 26 38 27 39 40 41 42 43 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 24 4 25 26 38 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 5.044 7.096 14.3548 2.417 3.7623 8.4024 10.372 9.2061 10.0119 8.7088 9.7028 7.3932 10.99 8.0272 6.6938 11.6591 11.3501 7.0129 5.7166 12.6745 12.0351 13.3775 13.0556 3.3942 4.0668 3.6987 3.0261 9.62 8.7906 11.1816 8.2251 6.5994 5.9516 5.1924 12.8593 11.8367 13.4687 2.9772 4.0781 4.2475 2.5673 2.609 3.4849 14.7714 2 -0.0129 2.2329 0.1891 -0.3279 1.1521 1.0463 -0.6451 1.6313 1.0491 0.1006 0.098 1.278 1.257 -0.6789 0.5145 0.5139 -0.4372 -0.4705 0.727 0.7461 -1.2219 -0.0226 -1.0132 -0.5404 0.1996 -1.4929 -2.2329 2.0929 2.0914 1.8466 -1.2665 -0.9325 1.3008 1.0581 1.3379 -1.8093 -1.4756 -0.9992 -1.9833 -1.2044 -1.8158 -2.6917 -2.6499 -0.2701 -0.7866 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 9 9 10 12 13 14 15 16 16 17 20 21 22 24 10 12 11 17 11 13 14 15 16 18 18 17 20 21 22 23 23 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C4080000000000058B1F000001E00000800000C1CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80976F6C2F19396700866E611CBF987B0C0F00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-hydroxybutanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-hydroxybutanoic acid (2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-hydroxy-9-oxo-11<I>H</I>-indolizino[1,2-b]quinolin-8-yl)methyl (2<I>R</I>)-2-hydroxybutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-hydroxybutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-oxidanyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-oxidanylbutanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-hydroxybutyric acid (2-hydroxy-9-keto-11H-indolizino[1,2-b]quinolin-8-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O5/c1-2-17(24)20(26)27-10-11-3-6-16-18-13(9-22(16)19(11)25)7-12-8-14(23)4-5-15(12)21-18/h3-8,17,23-24H,2,9-10H2,1H3/t17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WTXQEJZMGJCNIU-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.12157168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(=O)OCC1=CC=C2C3=C(CN2C1=O)C=C4C=C(C=CC4=N3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C(=O)OCC1=CC=C2C3=C(CN2C1=O)C=C4C=C(C=CC4=N3)O)O 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 2021.05.07 366.12157168 27 1 1 0 0 0 0 0 1 -1