68873662 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 8 7 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 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 22 23 23 25 13 6 8 10 13 15 35 12 18 24 7 26 27 9 28 29 11 30 31 11 12 13 32 33 34 14 17 24 16 19 21 22 20 36 20 37 23 38 39 25 40 41 42 43 25 44 45 2 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 3.732 5.4641 4.5981 4.5981 8.0622 4.5981 4.5981 6.3301 5.4641 5.4641 6.3301 5.4641 4.5981 6.3301 3.732 2.866 6.3301 4.5981 3.732 5.4641 2 2.866 2.866 7.1962 2 3.9875 4.386 4.386 3.9875 6.5422 6.9407 5.6762 6.0747 6.8671 5.135 6.8671 4.0611 4.269 5.4641 1.4631 3.486 2.866 2.246 2.866 1.4631 -1.25 -0.25 -2.75 3.25 2.25 0.25 1.25 0.25 1.75 -1.25 1.25 2.75 -1.75 3.25 -3.25 -2.75 4.25 4.25 -4.25 4.75 -3.25 -1.75 -4.75 2.75 -4.25 0.3577 -0.3326 1.8326 1.1423 -0.3326 0.3577 -1.8326 -1.1423 1.56 -3.06 4.56 4.56 -4.56 5.37 -2.94 -1.75 -1.13 -1.75 -5.37 -4.56 8 8 8 8 8 8 8 8 8 8 8 8 4 4 12 14 15 15 16 17 18 19 21 23 12 18 14 17 16 19 21 20 20 23 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 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 00000371E07BA0000000000000000000000000000000000000003C408000000000000001C000001E00100000000C08C19E043EC093C81000B80735775400A2802031022008D820B8649808E0E2C091B1942008609400C8C80F1080800E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-cyano-2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(o-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-cyano-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-cyanopyridin-2-yl)-3,6-dihydro-2<I>H</I>-pyridin-1-yl]-<I>N</I>-(2-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-cyanopyridin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-cyanopyridin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(3-cyano-2-pyridyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(o-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N4O/c1-15-5-2-3-7-18(15)23-19(25)14-24-11-8-16(9-12-24)20-17(13-21)6-4-10-22-20/h2-8,10H,9,11-12,14H2,1H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FACAVQRGMQAYJK-UHFFFAOYSA-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 2021.05.07 332.16371127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)CN2CCC(=CC2)C3=C(C=CC=N3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)CN2CCC(=CC2)C3=C(C=CC=N3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.16371127 25 0 0 0 0 0 0 0 1 -1