71032210 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 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 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 27 28 28 29 29 29 30 30 30 14 20 27 25 48 28 30 27 9 10 14 11 19 9 11 12 31 32 11 15 13 17 19 21 16 18 33 18 20 22 34 35 23 24 36 37 25 38 39 40 41 42 43 44 26 45 26 46 28 29 47 49 50 51 52 53 54 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 28 4 27 29 47 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 7.3516 5.2996 14.6104 2.6726 4.0179 8.658 10.6276 10.2674 9.4617 8.9644 9.9584 11.2456 11.9147 7.6488 8.2828 6.9494 11.5546 7.2685 11.6057 5.9722 12.9301 12.5328 6.6016 12.2907 13.6331 13.3112 4.3224 3.6498 3.9543 2 9.8756 9.0462 8.4806 11.533 10.9406 6.2072 5.448 13.1149 12.6617 13.1392 12.4039 6.1396 6.1881 7.0636 12.0923 13.7243 3.2327 15.027 3.3638 4.1431 4.5449 1.5412 1.583 2.4588 1.7713 -0.4745 -0.2724 -0.7894 0.6906 0.5848 -1.1066 0.5875 1.1698 -0.3609 -0.3635 0.7955 0.0523 0.8165 -1.1404 0.053 1.7465 -0.9321 -0.8987 0.2655 0.2846 1.9544 -1.6772 -1.6835 -0.4841 -1.4748 -0.2619 -1.0019 -1.9544 -1.5294 1.6314 1.6299 -1.728 2.3661 1.8328 0.8393 0.5965 0.8764 1.348 2.0833 2.5609 -1.2637 -2.1392 -2.0907 -2.2709 -1.9371 -1.4607 -0.7316 -2.1432 -2.545 -1.7656 -1.1124 -1.9882 -1.9464 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 7 7 8 8 10 12 13 13 14 15 16 19 21 24 25 28 10 14 11 19 11 12 15 13 19 21 16 18 18 24 25 26 26 4 0 Compound Canonicalized 5 2012.11.26 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 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C4080000000000058B1F000001E00000800000C1CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80966E6C2F19796700866E611CAF907B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-methoxypropanoic acid (12-ethyl-2-hydroxy-7-methyl-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 (12-ethyl-2-hydroxy-7-methyl-9-oxo-11<I>H</I>-indolizino[1,2-b]quinolin-8-yl)methyl (2<I>R</I>)-2-methoxypropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12-ethyl-2-hydroxy-7-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (12-ethyl-7-methyl-2-oxidanyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-8-yl)methyl (2R)-2-methoxypropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-methoxypropionic acid (12-ethyl-2-hydroxy-9-keto-7-methyl-11H-indolizino[1,2-b]quinolin-8-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O5/c1-5-15-16-9-14(26)6-7-19(16)24-21-17(15)10-25-20(21)8-12(2)18(22(25)27)11-30-23(28)13(3)29-4/h6-9,13,26H,5,10-11H2,1-4H3/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYULIPOZVWFYAZ-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.16852187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC(=C(C3=O)COC(=O)C(C)OC)C)C2=NC4=C1C=C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC(=C(C3=O)COC(=O)[C@@H](C)OC)C)C2=NC4=C1C=C(C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.16852187 30 1 1 0 0 0 0 0 1 -1