53301246 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 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 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 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 23 24 24 25 26 26 26 27 27 27 28 28 28 12 26 12 15 22 28 7 14 15 7 8 10 12 9 29 11 30 31 11 16 13 18 17 15 19 20 21 32 23 33 22 34 24 35 25 36 37 38 39 40 41 42 23 43 25 44 45 27 46 47 48 49 50 51 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 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 6 7 10 8 12 2 1 7 5 6 9 29 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 6.6078 7.5859 8.9753 2.6726 7.328 6.9679 6.6589 6.1621 5.6648 7.946 5.3584 7.2769 8.6152 7.019 8.3061 4.9832 4.3492 8.2526 9.6372 7.6881 6.0408 3.6498 3.9689 9.2698 9.9668 6.9168 6.2476 2 6.3121 5.7466 6.5761 7.6254 5.1811 4.165 7.8324 10.0467 8.1488 8.103 7.2274 6.1697 5.4344 5.9119 3.5554 9.4591 10.5737 7.2985 7.4642 5.7869 5.8328 6.7084 2.4588 1.583 1.5412 -1.6942 -1.9021 2.2294 0.322 1.6942 -0 0.9511 -0.5822 0.9485 -0.2079 0.0028 -0.9511 0.5352 2.6453 1.4863 1.728 -0.229 -1.2034 0.3344 3.3884 2.8532 0.5346 1.5196 -1.4278 -0.6537 -2.6453 -3.3884 1.062 1.7271 -1.0424 -1.0438 2.5164 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 -3.1338 -2.3542 -2.9735 -3.8492 -3.8033 1.479 1.5208 0.645 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 7 9 9 10 10 11 13 16 17 18 19 22 24 12 29 11 16 13 18 17 19 23 22 24 25 23 25 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 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 5 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)-6-isopropyl-9-methoxy-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-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-methoxy-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-methoxy-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-methoxy-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-methoxy-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/C23H25NO4/c1-5-28-22(26)23-13-15-12-16(27-4)10-11-17(15)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 LUBHYAQTUNGVFC-OFNKIYASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.17835828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 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)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)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 2021.05.07 379.17835828 28 2 2 0 0 0 0 0 1 -1