53301270 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 8 8 8 8 7 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 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 12 24 12 14 23 26 7 14 18 7 8 10 12 9 27 11 28 29 11 15 13 17 16 14 19 20 30 21 31 22 32 33 34 35 23 36 21 37 38 23 39 25 40 41 42 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 10 8 12 2 1 7 5 6 9 27 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 4.958 5.9361 7.3255 9.2959 5.6782 5.3181 5.0091 4.5124 4.015 6.2962 3.7086 5.6271 6.9654 6.6564 3.3334 2.6994 6.6028 5.3692 7.9875 2.3191 2 7.62 8.317 5.267 4.5979 9.6086 4.6623 4.0968 4.9263 3.5313 2.5152 6.1826 5.9588 5.1776 4.7795 8.397 1.9056 1.3942 7.8093 5.6487 5.8144 4.1371 4.183 5.0586 9.0197 9.8024 10.1975 -1.3226 -1.5305 2.601 -0.4863 2.0658 0.3716 1.3226 -0.2106 1.32 0.1637 0.3744 -0.5795 0.9068 1.8579 2.0995 0.1426 -0.8318 3.0168 0.706 1.8912 0.9061 -1.0562 -0.2822 -2.2737 -3.0168 -1.4362 2.0987 -0.6708 -0.6722 2.6871 -0.4494 -1.2878 3.2084 3.6065 2.8252 1.1715 2.3532 0.7744 -1.6466 -2.7622 -1.9826 -2.602 -3.4776 -3.4317 -1.63 -2.0251 -1.2423 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 7 9 9 10 10 11 13 15 16 17 19 20 22 12 27 11 15 13 17 16 19 20 21 22 23 21 23 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 578 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 0 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 00000371E07A38000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888010E0CC80C263A84B51B86312866C61188A987BADFF29FA0000100001000004000020000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,11aS)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6<I>a</I><I>R</I>,11<I>a</I><I>S</I>)-3-methoxy-6-methyl-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-3-methoxy-6-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,11aS)-5-keto-3-methoxy-6-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO4/c1-4-26-20(24)21-12-13-7-5-6-8-15(13)18(21)22(2)19(23)16-11-14(25-3)9-10-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OTKVZKGXPXGZGA-NQIIRXRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.14705815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=C2C=CC(=C4)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@]12CC3=CC=CC=C3[C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.14705815 26 2 2 0 0 0 0 0 1 -1