53301261 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 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 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 9 10 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 24 25 25 25 26 26 26 11 25 11 14 6 12 14 6 7 9 11 8 27 10 28 29 10 15 13 17 16 19 20 30 14 18 21 31 22 32 23 33 24 34 35 36 37 38 39 40 22 41 42 24 43 44 26 45 46 47 48 49 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 5 6 9 7 11 2 1 6 4 5 8 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 48 49 4.958 5.9361 7.3255 5.6782 5.3181 5.0091 4.5124 4.015 6.2962 3.7086 5.6271 5.3692 6.9654 6.6564 3.3334 2.6994 6.6028 7.9875 6.0383 4.391 2.3191 2 7.62 8.317 5.267 4.5979 4.6623 4.0968 4.9263 5.9756 3.5313 2.5152 6.1826 8.397 6.4991 6.4532 5.5776 4.52 3.7846 4.2621 1.9056 1.3942 7.8093 8.9239 5.6487 5.8144 4.1371 4.183 5.0586 -1.6942 -1.9021 2.2294 1.6942 -0 0.9511 -0.5822 0.9485 -0.2079 0.0028 -0.9511 2.6453 0.5352 1.4863 1.728 -0.229 -1.2034 0.3344 3.3884 2.8532 1.5196 0.5346 -1.4278 -0.6537 -2.6453 -3.3884 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 0.4028 -2.0182 -0.7803 -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 9 10 13 15 16 17 18 21 23 11 27 10 15 13 17 16 18 21 22 23 24 22 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 574 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 00000371E07A30000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E28E19806320883000400880221D218008200002400000888010804C808203A80951186210866C60188898798DFF29F80000000001000000000000000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-6-isopropyl-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)-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>)-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)-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)-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-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/C22H23NO3/c1-4-26-21(25)22-13-15-9-5-6-10-16(15)19(22)23(14(2)3)20(24)17-11-7-8-12-18(17)22/h5-12,14,19H,4,13H2,1-3H3/t19-,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RULRYXDZHPBMMN-KNQAVFIVSA-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 2021.05.07 349.16779360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12CC3=CC=CC=C3C1N(C(=O)C4=CC=CC=C24)C(C)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=CC=CC=C24)C(C)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 2021.05.07 349.16779360 26 2 2 0 0 0 0 0 1 -1