53301249 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 54 55 56 57 58 59 60 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 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 1 1 1 1 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 28 29 29 29 30 30 30 31 31 31 17 29 15 17 26 31 7 8 15 7 9 11 17 10 32 13 14 33 12 34 35 12 21 16 23 22 18 36 37 19 38 39 16 24 20 40 41 20 42 43 44 45 25 46 26 47 27 48 28 49 26 50 28 51 52 30 53 54 55 56 57 58 59 60 1 1 2 2 1 1 1 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 11 9 17 2 1 7 5 6 10 32 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 54 55 56 57 58 59 60 6.6078 8.9753 7.5859 2.6726 7.328 6.9679 6.6589 7.019 6.1621 5.6648 7.946 5.3584 7.6881 6.0408 8.3061 8.6152 7.2769 7.3791 5.7318 6.4009 4.9832 4.3492 8.2526 9.6372 3.9689 3.6498 9.2698 9.9668 6.9168 6.2476 2 6.3121 7.6254 5.7466 6.5761 8.0698 8.2355 5.4269 6.0192 7.993 7.4007 5.3501 5.1844 6.6332 5.8752 5.1811 4.165 7.8324 10.0467 3.5554 9.4591 10.5737 7.2985 7.4642 5.7869 5.8328 6.7084 2.4588 1.583 1.5412 -2.2737 1.65 -2.4816 -0.2574 1.1147 -0.5795 0.3716 2.0658 -1.1617 0.369 -0.7874 -0.5767 2.8089 2.2737 0.9068 -0.0443 -1.5305 3.76 3.2247 3.9679 1.1485 -0.8084 -1.7829 -0.2451 0.9401 -0.0449 -2.0073 -1.2332 -3.2247 -3.9679 0.4825 1.1476 1.9369 -1.6218 -1.6233 2.3204 3.1 2.1874 1.6541 3.8463 4.3796 3.7133 2.9337 4.5427 4.2964 1.7361 -1.4004 -2.2388 0.2204 1.4021 -2.5977 -1.3598 -3.7133 -2.9337 -3.553 -4.4286 -4.3828 0.8996 0.9413 0.0655 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 7 10 10 11 11 12 16 21 22 23 24 25 27 17 32 12 21 16 23 22 24 25 26 27 28 26 28 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A38000000000000000000000000000001800000003C60C1000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888010E0CC80C263A84B51B86312866C61188A98798DFF39FA0000100001000004000020000200001200009000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 ethyl (6aR,11aS)-6-cyclohexyl-9-methoxy-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)-6-cyclohexyl-9-methoxy-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)-6-cyclohexyl-9-methoxy-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)-6-cyclohexyl-9-methoxy-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)-6-cyclohexyl-5-keto-9-methoxy-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/C26H29NO4/c1-3-31-25(29)26-16-17-15-19(30-2)13-14-20(17)23(26)27(18-9-5-4-6-10-18)24(28)21-11-7-8-12-22(21)26/h7-8,11-15,18,23H,3-6,9-10,16H2,1-2H3/t23-,26+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SRFVVMRHYFJDPF-BVAGGSTKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 419.209658 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C26H29NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 419.51276 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)C5CCCCC5)C=CC(=C3)OC 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)C5CCCCC5)C=CC(=C3)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 55.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 419.209658 31 2 2 0 0 0 0 0 1 1