3083791 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 63 64 65 66 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 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 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 26 27 28 28 29 30 30 31 31 32 32 33 34 34 35 35 36 37 38 38 39 12 20 18 27 24 29 27 29 11 16 22 33 37 36 39 10 12 13 14 11 19 40 15 41 18 42 16 43 44 17 20 17 45 46 47 48 23 21 49 21 50 24 51 26 52 53 25 54 25 55 28 56 30 57 58 31 32 33 35 36 34 59 60 37 61 38 62 63 64 39 65 66 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 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 40 2 1 11 6 15 10 41 2 1 12 1 18 9 42 2 1 18 2 21 12 49 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 63 64 65 66 4.8294 4.5981 4.5981 5.4641 5.4641 8.7587 2.866 2 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 10.4145 4.5981 11.0957 4.5981 3.732 3.7321 2.866 3.732 2 3.7321 2.866 2 2.866 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 8.9195 9.6815 7.6484 6.2878 10.5965 10.9138 11.7 2.866 4.269 1.4631 4.269 2.866 1.4631 2.866 1.4631 0.0528 -2.4022 2.4021 -3.9022 3.9021 -0.9511 -5.4022 3.9022 -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 -1.4594 -3.4022 -2.1915 3.4022 -3.9022 3.9022 -3.4022 -4.9022 -3.9022 4.9022 3.4022 -4.9022 5.4022 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 -2.0203 -2.2542 2.2121 2.9977 -0.8667 -2.7842 -2.0527 -2.7822 -5.2122 -3.5922 5.2122 2.7822 -5.2122 6.0222 5.2122 8 8 8 8 5 5 5 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 30 30 31 31 32 34 35 38 33 37 36 39 13 40 41 42 17 20 23 2 24 25 25 32 33 35 36 34 37 38 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C78B1020000160048C1F000001E00000000000F3CE19A063C8E93081400A80230F74C0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C7B8F1FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(4S,4aR,7S,7aR,12bS)-3-allyl-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 2021.05.07 3-pyridinecarboxylic acid [(4S,4aR,7S,7aR,12bS)-9-[oxo(3-pyridinyl)methoxy]-3-prop-2-enyl-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 2021.05.07 [(4<I>S</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-prop-2-enyl-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 2021.05.07 [(4S,4aR,7S,7aR,12bS)-3-prop-2-enyl-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 2021.05.07 [(4S,4aR,7S,7aR,12bS)-3-prop-2-enyl-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 2021.05.07 nicotinic acid [(4S,4aR,7S,7aR,12bS)-3-allyl-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 2021.05.07 InChI=1S/C31H27N3O5/c1-2-14-34-15-11-31-22-8-10-25(38-30(36)21-6-4-13-33-18-21)28(31)39-27-24(9-7-19(26(27)31)16-23(22)34)37-29(35)20-5-3-12-32-17-20/h2-10,12-13,17-18,22-23,25,28H,1,11,14-16H2/t22-,23-,25-,28-,31-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BFYWWTIGNJJAHF-DDTKZYEJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.19507097 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H27N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1CCC23C4C1CC5=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 2021.05.07 C=CCN1CC[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 2021.05.07 90.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.19507097 39 5 5 0 0 0 0 0 1 -1