5464304 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 8 8 8 8 7 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 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 2 3 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 22 23 24 25 25 26 26 26 27 27 28 29 29 30 9 19 14 24 22 26 24 10 17 20 28 30 8 9 11 12 10 13 31 14 32 15 33 17 34 35 18 19 16 36 37 16 38 18 39 40 41 42 43 44 21 22 45 46 47 23 48 23 49 25 27 28 50 51 52 29 53 54 30 55 56 1 1 1 1 1 1 2 1 1 1 1 2 1 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 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 7 8 9 11 12 1 1 8 7 13 10 31 2 1 9 1 14 7 32 2 1 10 5 8 15 33 1 1 14 2 16 9 38 2 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 4.8294 4.5981 4.5981 5.4641 8.7587 2.866 6.2878 7.1114 5.4641 7.9351 6.8373 6.2878 7.1114 5.4641 7.9351 6.2878 8.1899 7.1114 5.4641 9.4399 7.1114 5.4641 6.2878 4.5981 3.732 4.5981 2.866 3.732 2 2 7.6578 4.6476 8.2265 6.974 6.2776 7.3235 7.722 5.4641 8.5457 8.1471 5.8892 6.6863 8.782 8.097 8.986 9.8622 9.8938 7.6484 6.2878 5.2181 4.5981 3.9781 2.866 4.269 1.4631 1.4631 1.0528 -1.4022 3.4022 -2.9021 0.0489 -4.4022 0.5245 0.0489 0.0489 0.5245 1.2219 1.4755 -0.9022 -0.9022 1.4755 -1.3777 1.2219 1.9511 1.9511 -0.6832 2.9021 2.9021 3.3777 -2.4021 -2.9021 4.4022 -2.4021 -3.9022 -2.9021 -3.9022 -0.6022 -0.1875 -0.274 1.8266 1.4887 -1.4848 -0.7945 -1.5221 1.3679 2.0581 -1.8526 -1.8526 1.4057 1.8349 -1.1055 -1.1371 -0.2609 3.2122 3.9977 4.4022 5.0222 4.4022 -1.7822 -4.2122 -2.5922 -4.2122 8 8 5 5 5 6 8 8 6 8 8 8 8 8 8 8 8 6 6 7 8 9 10 12 12 14 18 19 21 22 25 25 27 29 28 30 11 31 32 33 18 19 2 21 22 23 23 27 28 29 30 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371E07B38000000000000000000000000000001200000003C78C1020000160048F1C000001E00000000000F3CE19A063E8E93081400A80230F74C0082882035222008D8213EECD80D26FAC4B59B8639AAE6C011CAE9C7B8F1FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 3-pyridinecarboxylic acid [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] pyridine-3-carboxylate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] pyridine-3-carboxylate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 nicotinic acid [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] ester InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 GTGRMWCOZHEYRL-MJFIPZRTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.12.21 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 406.189257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C24H26N2O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 406.47424 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OC(=O)C6=CN=CC=C6 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OC(=O)C6=CN=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 60.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 406.189257 30 5 5 0 0 0 0 0 1 1