53301259 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 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 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 12 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 11 24 11 13 6 13 17 6 7 10 11 8 26 9 27 28 9 14 15 12 16 13 20 19 29 18 30 21 31 32 33 34 19 23 35 22 36 22 37 38 39 40 41 25 42 43 44 45 46 1 1 2 2 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 1 2 1 1 1 1 1 1 1 1 1 1 1 5 6 10 7 11 2 1 6 4 5 8 26 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 5.9351 6.9133 8.3026 6.6554 6.2952 5.9862 5.4895 4.9922 4.6858 7.2734 6.6043 7.9425 7.6335 4.3106 3.6766 7.58 6.3463 2.9772 3.2963 8.9646 8.5971 9.2941 2 6.2442 5.575 5.6395 5.074 5.9034 4.5084 3.4923 7.1598 6.936 6.1548 5.7567 2.8828 9.3741 8.7864 9.9011 1.8682 1.3942 2.1318 6.6259 6.7916 5.1143 5.1602 6.0358 -1.3226 -1.5305 2.601 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 0.9061 1.8912 0.706 -1.0562 -0.2822 0.6936 -2.2737 -3.0168 2.0987 -0.6708 -0.6722 2.6871 -0.4494 -1.2878 3.2084 3.6065 2.8252 2.3532 1.1715 -1.6466 -0.4087 1.2994 0.5618 0.0878 -2.7622 -1.9826 -2.602 -3.4776 -3.4317 6 6 8 8 8 8 8 8 8 8 8 8 8 8 5 6 8 8 9 10 10 12 14 15 16 18 20 21 11 26 9 14 15 12 16 20 19 18 21 19 22 22 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 561 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 3 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)-6,9-dimethyl-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)-6,9-dimethyl-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>)-6,9-dimethyl-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)-6,9-dimethyl-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)-6,9-dimethyl-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-6,9-dimethyl-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/C21H21NO3/c1-4-25-20(24)21-12-14-11-13(2)9-10-15(14)18(21)22(3)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 PHSMTBGBOCQQNX-NQIIRXRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.15214353 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 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)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=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 2021.05.07 335.15214353 25 2 2 0 0 0 0 0 1 -1