70348567 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 8 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 12 13 10 12 30 11 13 31 17 25 18 26 9 12 14 9 13 15 27 17 19 18 20 16 28 16 29 32 21 22 23 33 24 34 35 36 37 38 39 40 25 41 26 42 43 44 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 5.4641 3.732 7.1962 4.5981 8.0622 2.866 6.3301 5.4641 5.4641 7.1962 3.732 6.3301 4.5981 7.1962 6.3301 7.1962 8.0622 3.732 6.3301 2.866 8.9282 4.5981 6.3301 2 7.1962 2 4.9272 7.7331 6.3301 7.7331 5.135 7.7331 5.7932 2.866 8.6182 9.4651 9.2382 4.2881 5.135 4.9081 5.7932 1.4631 7.1962 1.4631 1.75 -1.25 1.75 -2.75 4.25 -4.75 0.25 -1.25 -0.25 2.75 -3.25 1.25 -1.75 -0.25 -1.75 -1.25 3.25 -4.25 3.25 -2.75 2.75 -4.75 4.25 -3.25 4.75 -4.25 0.06 0.06 -2.37 1.44 -3.06 -1.56 2.94 -2.13 2.2131 2.44 3.2869 -5.2869 -5.06 -4.2131 4.56 -2.94 5.37 -4.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 10 10 11 11 14 15 19 20 23 24 17 25 18 26 9 14 9 15 17 19 18 20 16 16 23 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 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 2 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 00000371E07BB0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C08C19E043EC092C81000A8033577540082802035122008D8213874D80860F2C09591942108609400C8C987188B408E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1,N3-bis(2-methyl-3-pyridyl)benzene-1,3-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1,N3-bis(2-methyl-3-pyridinyl)benzene-1,3-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>,3-<I>N</I>-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N,3-N-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1,N3-bis(2-methylpyridin-3-yl)benzene-1,3-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N'-bis(2-methyl-3-pyridyl)isophthalamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N4O2/c1-13-17(8-4-10-21-13)23-19(25)15-6-3-7-16(12-15)20(26)24-18-9-5-11-22-14(18)2/h3-12H,1-2H3,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SIEMHCTZDXVJEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.14297583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC=N1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(N=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC=N1)NC(=O)C2=CC(=CC=C2)C(=O)NC3=C(N=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.14297583 26 0 0 0 0 0 0 0 1 -1