5953 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 8 8 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 23 24 24 24 12 38 22 24 6 10 11 18 20 7 8 9 25 7 12 26 27 28 10 13 29 11 30 31 32 33 34 35 14 36 15 37 16 17 39 40 18 19 20 41 21 22 42 43 23 44 23 45 46 47 48 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 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 5 7 8 9 25 3 1 6 3 12 7 26 2 1 8 5 13 10 29 2 1 12 1 14 6 36 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 5.532 2.868 7.7389 6.3981 8.2389 7.2641 8.23 6.1726 9.4585 6.2598 8.9585 6.3981 5.1878 6.3981 4.545 5.532 7.2641 5.532 4.6381 7.2641 4.6381 3.732 3.732 2 8.065 7.9939 8.1211 8.8474 6.2137 9.7991 9.9862 6.3377 5.6433 9.4862 8.6179 6.3981 4.9757 4.9951 4.7571 3.9345 7.801 4.6453 7.801 4.6453 3.1963 1.6921 1.4619 2.3079 0.3376 -1.1382 2.3435 -3.1624 1.4774 0.3376 0.0788 1.5638 2.331 2.56 3.197 -0.1624 1.3902 -1.1624 2.1563 -1.6624 -1.6624 -2.6624 -1.1277 -2.6624 -3.197 -1.6415 -2.6832 -1.6349 2.0725 0.7734 -0.5315 0.0222 0.9452 1.8129 2.6564 3.1751 2.626 3.5225 3.7151 0.4576 0.8076 0.0277 2.7389 2.0487 -1.3524 -0.5077 -2.9724 -3.817 -2.9952 -1.0967 -1.9428 -2.173 8 8 3 5 5 6 8 8 8 8 8 8 8 8 8 4 4 5 6 8 12 14 14 16 16 17 18 19 21 22 18 20 9 26 13 1 16 17 18 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C58B1620000000000B1F000001E00000800000D3CE19E063EC6F3081600A0033467440082882031222008D8203E6C980E36E2C4B19B84702864C011D8F807B0E0FC0E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (S)-(6-methoxy-4-quinolyl)-[(2R,5R)-5-vinylquinuclidin-2-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>S</I>)-[(2<I>R</I>,5<I>R</I>)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (S)-(6-methoxy-4-quinolyl)-[(2R,5R)-5-vinylquinuclidin-2-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LOUPRKONTZGTKE-NBGVHYBESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.183778013 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H24N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.183778013 24 4 3 1 0 0 0 0 1 -1