16727410 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 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 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 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 26 27 15 18 23 8 11 12 7 15 41 17 21 7 9 10 28 8 29 13 30 11 31 32 12 33 34 35 36 37 38 14 39 40 16 17 18 19 42 43 20 21 44 22 45 46 23 24 25 26 47 27 48 27 49 50 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 6 8 29 1 1 8 3 13 7 30 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 6.7619 4.6783 9.176 6.7619 10.201 9.176 7.7619 8.469 8.0033 10.659 7.4297 10.659 8.469 9.335 6.2619 10.201 9.335 5.2619 11.0671 4.6783 11.0671 3.732 3.732 2.866 2.866 2 2 9.3539 7.5246 9.0674 7.5024 8.3783 10.623 11.2787 7.0897 6.9165 11.2787 10.6949 8.2569 7.8584 6.4519 10.201 8.7981 11.604 4.8709 11.604 2.866 2.866 1.4631 1.4631 1.0919 -0.5789 -1.1398 -0.6402 3.067 -2.1398 -0.6402 0.067 -3.067 -2.2692 -2.2478 -1.2692 1.067 1.567 0.2259 1.067 2.567 0.2259 1.567 1.0306 2.567 0.7259 -0.2741 1.2259 -0.7741 0.7259 -0.2741 -2.7338 -0.0674 0.2293 -3.4323 -3.5607 -2.8882 -2.2872 -1.7294 -2.5957 -1.2872 -0.6503 1.6496 0.9593 -1.1771 0.447 2.877 1.257 1.6199 2.877 1.8459 -1.3941 1.0359 -0.5841 8 8 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 8 14 14 16 18 19 20 22 22 23 24 25 26 18 23 17 21 4 13 16 17 19 20 21 22 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 534 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001200000003C58B162000000004801FC00001E00100000000D2CC19A043C86D3C81440A802B177540282882035222008D8A1FE6CD80E66F2C4B5BF973928E4D611D8E98798DFE2EE00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-2-(3-pyridylmethyl)quinuclidin-3-yl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-2-(3-pyridinylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>,3<I>S</I>)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-2-(3-pyridylmethyl)quinuclidin-3-yl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXKRFEWMSWPKKV-RXVVDRJESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.17902698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1C(C2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1[C@@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 58.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.17902698 27 2 2 0 0 0 0 0 1 -1