15945679 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 8 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 11 5 6 12 15 21 16 22 7 9 25 8 10 26 8 27 28 29 30 11 13 11 14 31 32 33 15 34 16 35 17 18 19 36 20 37 23 38 24 39 23 40 24 41 42 43 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 2 7 9 25 3 1 6 2 8 10 26 3 1 9 5 11 13 34 15 2 1 10 6 11 14 35 16 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 4.3711 6.8831 3.6059 5.3616 7.6197 7.3609 9.0186 8.7598 5.5865 6.1399 5.3108 6.3831 4.9708 6.1748 3.9805 5.3267 3.3649 4.4438 2.3746 3.5957 2.6157 4.5136 2 3.6306 7.9891 7.4437 9.6126 9.2136 8.5649 9.3538 6.92 6.0731 5.8462 5.2031 6.7222 3.5971 4.4221 1.9929 3.0483 2.3834 4.5352 1.386 3.1048 -0.0936 2.5034 0.9313 -2.8395 1.5208 0.5549 1.012 0.046 1.2096 -0.3108 0.2484 3.3694 1.9977 -1.3102 1.8585 -1.8401 2.6465 -1.3706 2.5073 -1.9006 0.7921 -3.3694 1.5801 -2.9 2.0188 -0.0596 0.8342 1.6005 -0.5425 -0.1317 3.6794 3.9064 3.0594 2.5725 -1.6013 3.2214 -0.751 2.9959 -1.6095 0.2173 -3.989 1.4939 -3.2285 8 8 8 8 3 3 8 8 8 8 8 8 8 8 3 3 4 4 5 6 15 16 17 18 19 20 21 22 15 21 16 22 7 8 17 18 19 20 23 24 23 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000002C58B000060000000001E000001E00000000000C2CC196043E8093081000A803B477440082802031022008D8213864D80820FAC09191842008608000C8C9871888008000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-8-methyl-2,4-bis(2-pyridylmethylene)-8-azabicyclo[3.2.1]octan-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-8-methyl-2,4-bis(2-pyridinylmethylidene)-8-azabicyclo[3.2.1]octan-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>Z</I>,4<I>Z</I>)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-8-methyl-2,4-bis(pyridin-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2Z,4Z)-8-methyl-2,4-bis(2-pyridylmethylene)-8-azabicyclo[3.2.1]octan-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19N3O/c1-23-18-8-9-19(23)17(13-15-7-3-5-11-22-15)20(24)16(18)12-14-6-2-4-10-21-14/h2-7,10-13,18-19H,8-9H2,1H3/b16-12-,17-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMGRVFAALAEULJ-MCOFMCJXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC1C(=CC3=CC=CC=N3)C(=O)C2=CC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2/C(=C/C3=CC=CC=N3)/C(=O)/C(=C\C4=CC=CC=N4)/C1CC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 317.152812238 24 2 0 2 2 2 0 0 1 -1