121515 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 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 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 23 24 24 24 13 42 22 24 7 9 11 18 20 6 8 10 25 9 12 26 8 13 27 28 29 30 31 11 32 33 34 35 15 36 37 14 38 16 17 39 40 41 18 19 20 43 21 22 44 45 23 46 23 47 48 49 50 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 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 5 6 10 8 25 2 1 6 5 12 9 26 2 1 7 3 8 13 27 1 1 13 1 7 14 38 1 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 5.532 2.868 7.9557 6.3981 8.8217 10.211 7.2641 8.23 9.7884 8.1923 7.3263 11.1507 6.3981 6.3981 11.9167 5.532 7.2641 5.532 4.6381 7.2641 4.6381 3.732 3.732 2 9.5578 10.22 8.0484 8.0637 8.8256 9.5094 10.3462 8.7463 7.898 7.032 6.7723 11.6256 10.8407 6.3981 11.5182 12.3917 12.3152 5.532 7.801 4.6453 7.801 4.6453 3.1963 1.6921 1.4619 2.3079 0.235 -1.2408 1.4507 -3.265 1.9507 1.3986 0.235 -0.0238 0.4923 3.2997 2.7997 1.7407 -0.265 -1.265 1.0979 -1.765 -1.765 -2.765 -1.2303 -2.765 -3.2997 -1.7442 -2.7858 -1.7375 2.3757 2.0186 0.5628 -0.6211 -0.196 -0.0614 0.2218 3.578 3.8454 3.3454 2.5213 2.1392 2.2776 0.355 0.6229 0.6994 1.5728 0.855 -1.455 -0.6104 -3.075 -3.9196 -3.0979 -1.1994 -2.0454 -2.2756 8 8 5 5 6 5 8 8 8 8 8 8 8 8 8 4 4 5 6 7 13 14 14 16 16 17 18 19 21 22 18 20 25 12 27 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 2021.10.14 432 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 (R)-[(2S,4S,5R)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (R)-[(2S,4S,5R)-5-ethyl-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>R</I>)-[(2<I>S</I>,4<I>S</I>,5<I>R</I>)-5-ethyl-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 (R)-[(2S,4S,5R)-5-ethyl-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 (R)-[(2S,4S,5R)-5-ethyl-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 (R)-[(2S,4S,5R)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LJOQGZACKSYWCH-WZBLMQSHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.199428076 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H26N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)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 2021.10.14 326.199428076 24 4 4 0 0 0 0 0 1 -1