53301242 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 11 11 13 13 15 15 16 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 24 25 25 25 26 26 26 12 24 12 14 20 26 7 14 18 7 8 11 12 9 27 10 28 29 10 15 16 13 17 14 19 21 30 20 31 22 32 33 34 35 23 36 21 37 23 38 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 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 11 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 6.6078 7.5859 8.9753 2.6726 7.328 6.9679 6.6589 6.1621 5.6648 5.3584 7.946 7.2769 8.6152 8.3061 4.9832 4.3492 8.2526 7.019 9.6372 3.6498 3.9689 9.2698 9.9668 6.9168 6.2476 2 6.3121 5.7466 6.5761 5.1811 4.165 7.8324 7.6086 6.8274 6.4293 10.0467 3.5554 9.4591 10.5737 7.2985 7.4642 5.7869 5.8328 6.7084 2.4588 1.583 1.5412 -1.3226 -1.5305 2.601 0.6936 2.0658 0.3716 1.3226 -0.2106 1.32 0.3744 0.1637 -0.5795 0.9068 1.8579 2.0995 0.1426 -0.8318 3.0168 0.706 0.9061 1.8912 -1.0562 -0.2822 -2.2737 -3.0168 1.4336 2.0987 -0.6708 -0.6722 2.6871 -0.4494 -1.2878 3.2084 3.6065 2.8252 1.1715 2.3532 -1.6466 -0.4087 -2.7622 -1.9826 -2.602 -3.4776 -3.4317 1.8506 1.8924 1.0166 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 7 9 9 10 11 11 13 15 16 17 19 20 22 12 27 10 15 16 13 17 19 21 20 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 00000371E07A38000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888010E0CC80C263A84B51B86312866C61188A98798DFF39FA0000100001000004000020000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-9-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)-9-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>)-9-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)-9-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)-9-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-9-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)21-12-13-11-14(25-3)9-10-15(13)18(21)22(2)19(23)16-7-5-6-8-17(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 AHHVMYHFWQZNMY-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=C(C1N(C(=O)C4=CC=CC=C24)C)C=CC(=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)C)C=CC(=C3)OC 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