53301247 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 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 24 24 25 27 27 27 28 28 28 29 29 29 23 14 27 14 16 26 29 26 9 16 18 9 10 12 14 11 30 13 31 32 13 17 15 20 19 16 21 22 33 26 34 35 23 36 24 37 25 38 23 39 25 40 41 28 42 43 44 45 46 47 48 49 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 8 9 12 10 14 2 1 9 7 8 11 30 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 2 5.9351 6.9133 8.3026 6.7065 7.9936 6.6554 6.2952 5.9862 5.4895 4.9922 7.2734 4.6858 6.6043 7.9425 7.6335 4.3106 6.3463 3.6766 7.58 8.9646 3.2963 2.9772 8.5971 9.2941 7.0155 6.2442 5.575 7.3756 5.6395 5.074 5.9034 4.5084 5.9646 5.7989 3.4923 7.1598 9.3741 2.8828 8.7864 9.9011 6.6259 6.7916 5.1143 5.1602 6.0358 7.8363 7.7904 6.9148 -0.5251 -2.5413 -2.7492 1.3823 3.4924 2.3334 0.8471 -0.8471 0.104 -1.4293 0.1014 -1.055 -0.8443 -1.7982 -0.3119 0.6392 0.8809 1.7982 -1.0761 -2.0505 -0.5127 0.6725 -0.3125 -2.2749 -1.5008 2.5413 -3.4924 -4.2355 4.2355 0.88 -1.8895 -1.8909 1.4684 2.2867 1.5071 -1.668 -2.5064 -0.0472 1.1345 -2.8653 -1.6274 -3.9809 -3.2013 -3.8206 -4.6962 -4.6504 3.8206 4.6962 4.6504 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 12 12 13 15 17 19 20 21 22 24 14 30 13 17 15 20 19 21 22 23 24 25 23 25 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A38000400000000000000000000000001800000003C6080000000000078B14000001E02000000000E2AE19826320883000400880221D218008200002405000888018806C80A203A81973187210866C60198898798DFF29F84000020001000000800004000200001200009000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxo-ethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl (6aR,11aS)-9-chloro-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl (6aR,11aS)-9-chloranyl-6-(2-methoxy-2-oxidanylidene-ethyl)-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (6aR,11aS)-9-chloro-5-keto-6-(2-keto-2-methoxy-ethyl)-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C22H20ClNO5/c1-3-29-21(27)22-11-13-10-14(23)8-9-15(13)19(22)24(12-18(25)28-2)20(26)16-6-4-5-7-17(16)22/h4-10,19H,3,11-12H2,1-2H3/t19-,22+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VPARFQWPEZIXAX-KNQAVFIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 413.103 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H20ClNO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 413.8509 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 72.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 413.103 29 2 2 0 0 0 0 0 1 1