5362460 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 61 62 8 8 8 8 8 7 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 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 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 22 22 23 23 24 25 26 27 28 28 29 29 30 30 31 32 32 33 33 34 35 36 36 37 12 20 18 26 24 27 26 27 11 16 22 31 35 34 37 10 12 13 14 11 19 38 15 39 18 40 16 41 42 17 20 17 43 44 45 46 23 21 47 21 48 24 49 50 51 52 25 53 25 54 28 29 30 31 33 34 32 55 56 35 57 36 58 59 60 37 61 62 1 1 1 1 1 1 2 2 1 1 1 1 2 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 9 10 12 13 14 1 1 10 9 19 11 38 2 1 11 6 10 15 39 1 1 12 1 18 9 40 2 1 18 2 21 12 47 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 57 58 59 60 61 62 4.8294 4.5981 4.5981 5.4641 5.4641 8.7587 2.866 2.866 6.2878 7.1114 7.9351 5.4641 6.8373 6.2878 7.9351 8.1899 7.1114 5.4641 7.1114 5.4641 6.2878 9.4399 7.1114 5.4641 6.2878 4.5981 4.5981 3.732 3.7321 2.866 3.732 2 2.866 3.7321 2 2 2 7.6578 8.2265 4.6476 6.974 6.2776 8.5457 8.1471 8.782 8.097 5.4641 7.6484 6.2878 8.986 9.8622 9.8938 7.6484 6.2878 2.866 4.269 1.4631 2.866 4.269 1.4631 1.4631 1.4631 0.0528 -2.4022 2.4021 -3.9022 3.9021 -0.9511 -5.4022 5.4022 -0.4755 -0.9511 -0.4755 -0.9511 0.2219 0.4755 0.4755 0.2219 0.9511 -1.9022 -1.9022 0.9511 -2.3777 -1.6832 1.9021 1.9021 2.3777 -3.4022 3.4022 -3.9022 3.9022 -3.4022 -4.9022 -3.9022 3.4022 4.9022 -4.9022 3.9022 4.9022 -1.6022 -1.274 -1.1875 0.8266 0.4887 0.3679 1.0581 0.4057 0.8349 -2.5222 -2.2122 -2.9977 -2.1055 -2.1371 -1.2609 2.2121 2.9977 -2.7822 -5.2122 -3.5922 2.7822 5.2122 -5.2122 3.5922 5.2122 8 8 8 8 5 5 6 5 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 11 12 14 14 17 18 20 23 24 28 28 29 29 30 32 33 36 31 35 34 37 13 38 39 40 17 20 23 2 24 25 25 30 31 33 34 32 35 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 943 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001200000003C78B1020000160048C1F000001E00000000000F3CE19A063E8E93081400A80230F74C0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C7B8F1FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-pyridinecarboxylic acid [(4R,4aR,7S,7aR,12bS)-3-methyl-9-[oxo(3-pyridinyl)methoxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4<I>R</I>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(4R,4aR,7S,7aR,12bS)-3-methyl-9-pyridin-3-ylcarbonyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 nicotinic acid [(4R,4aR,7S,7aR,12bS)-3-methyl-9-nicotinoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HNDXBGYRMHRUFN-CIVUWBIHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.17942091 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H25N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)O[C@H]3[C@H](C=C4)OC(=O)C7=CN=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.17942091 37 5 5 0 0 0 0 0 1 -1