71040908 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 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 16 24 29 22 49 28 56 29 9 12 16 11 15 20 26 27 10 32 33 11 14 12 18 14 15 17 34 23 19 20 22 21 35 21 24 36 37 38 25 25 39 40 41 42 43 44 45 46 47 48 29 30 50 31 51 52 53 54 55 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28 4 29 30 50 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 7.096 5.044 14.3548 2.417 3.7623 8.4024 10.372 13.9482 9.2061 10.0119 9.7028 8.7088 11.6591 10.99 11.3501 7.3932 12.6745 8.0272 6.6938 12.9725 7.0129 13.3775 12.0351 5.7166 13.0556 14.2462 14.6259 3.3942 4.0668 3.6987 3.0261 9.62 8.7906 11.1816 8.2251 12.9437 12.3576 6.5994 11.8367 5.9516 5.1924 13.4687 14.838 14.431 13.6544 14.17 15.0461 15.0818 14.7714 2.9772 4.0781 4.2475 2.5673 2.609 3.4849 2 1.9121 -0.3337 -0.1317 -0.6486 0.8313 0.7255 -0.9659 1.5991 1.3105 0.7283 -0.2228 -0.2202 0.1931 0.9362 -0.758 0.9573 0.4253 -0.9997 0.1937 1.3799 -0.7913 -0.3434 -1.5427 0.4063 -1.334 2.5537 0.8637 -0.8612 -0.1212 -1.8137 -2.5537 1.7721 1.7707 1.5259 -1.5872 1.9992 1.4591 -1.2533 -2.1301 0.98 0.7373 -1.7964 2.3689 3.1455 2.7384 0.4436 0.4078 1.2839 -0.5908 -1.32 -2.304 -1.5252 -2.1366 -3.0124 -2.9707 -1.1074 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 10 10 12 13 13 13 15 16 17 18 19 22 23 28 12 16 11 15 11 14 18 14 15 17 23 19 22 21 21 25 25 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C4080000000000058B1F000001E00000800000C1CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80976F6C2F19396700866E611CBF987B0C0F00E80400140001A00000080028000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[(dimethylamino)methyl]-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 [1-[(dimethylamino)methyl]-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 [1-[(dimethylamino)methyl]-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 [1-[(dimethylamino)methyl]-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 [1-[(dimethylamino)methyl]-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 [1-[(dimethylamino)methyl]-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/C23H25N3O5/c1-4-19(27)23(30)31-12-13-5-7-18-21-14(10-26(18)22(13)29)9-15-16(11-25(2)3)20(28)8-6-17(15)24-21/h5-9,19,27-28H,4,10-12H2,1-3H3/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLBHGLVPRVBQRV-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.17942091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(=O)OCC1=CC=C2C3=NC4=C(C=C3CN2C1=O)C(=C(C=C4)O)CN(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C(=O)OCC1=CC=C2C3=NC4=C(C=C3CN2C1=O)C(=C(C=C4)O)CN(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.17942091 31 1 1 0 0 0 0 0 1 -1