53301262 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 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 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 1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 23 24 25 25 25 26 26 26 27 27 27 11 26 11 14 6 13 14 6 7 10 11 8 28 9 29 30 9 15 16 12 17 14 19 20 21 31 22 32 18 33 23 34 22 25 24 35 36 37 38 39 40 41 42 24 43 44 45 46 47 27 48 49 50 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 5 6 10 7 11 2 1 6 4 5 8 28 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 5.9351 6.9133 8.3026 6.6554 6.2952 5.9862 5.4895 4.9922 4.6858 7.2734 6.6043 7.9425 6.3463 7.6335 4.3106 3.6766 7.58 2.9772 8.9646 7.0155 5.3682 3.2963 8.5971 9.2941 2 6.2442 5.575 5.6395 5.074 5.9034 6.1548 4.5084 3.4923 7.1598 9.3741 7.4762 7.4303 6.5547 5.4971 4.7617 5.2393 2.8828 8.7864 9.9011 1.8682 1.3942 2.1318 6.6259 6.7916 5.1143 5.1602 6.0358 -1.6942 -1.9021 2.2294 1.6942 -0 0.9511 -0.5822 0.9485 0.0028 -0.2079 -0.9511 0.5352 2.6453 1.4863 1.728 -0.229 -1.2034 0.5346 0.3344 3.3884 2.8532 1.5196 -1.4278 -0.6537 0.322 -2.6453 -3.3884 1.7271 -1.0424 -1.0438 3.2349 2.3156 -0.821 -1.6593 0.7999 2.9735 3.8492 3.8033 3.4596 2.9821 2.2467 1.9816 -2.0182 -0.7803 0.9279 0.1903 -0.2838 -3.1338 -2.3542 -2.9735 -3.8492 -3.8033 6 6 8 8 8 8 8 8 8 8 8 8 8 8 5 6 8 8 9 10 10 12 15 16 17 18 19 23 11 28 9 15 16 12 17 19 22 18 23 22 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07A30000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E28E19806320883000400880221D218008200002400000888010804C808203A80951186210866C60188898798DFF29FC0000200001000008000040000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-6-isopropyl-9-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-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxo-6-propan-2-yl-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-methyl-5-oxidanylidene-6-propan-2-yl-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)-6-isopropyl-5-keto-9-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/C23H25NO3/c1-5-27-22(26)23-13-16-12-15(4)10-11-17(16)20(23)24(14(2)3)21(25)18-8-6-7-9-19(18)23/h6-12,14,20H,5,13H2,1-4H3/t20-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FTJLGAKSXJIGLZ-OFNKIYASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.18344366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 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)C)C=CC(=C3)C 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)C)C=CC(=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.18344366 27 2 2 0 0 0 0 0 1 -1