53382839 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 51 52 8 8 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 10 11 11 11 11 12 12 13 13 14 14 16 17 17 18 18 19 19 21 22 23 23 24 24 26 27 27 28 28 30 30 30 31 31 31 32 32 32 20 30 21 31 20 29 32 9 9 15 16 17 15 38 39 22 25 12 13 14 33 16 20 15 25 18 19 34 21 23 22 35 24 36 27 26 28 37 26 40 41 29 42 29 43 44 45 46 47 48 49 50 51 52 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 3 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 11 12 13 14 33 3 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 51 52 7.1962 6.3301 6.3301 4.5981 6.3301 7.1962 4.5981 2.866 6.3301 2 4.5981 5.4641 3.732 4.5981 3.732 5.4641 4.5981 5.4641 3.732 6.3301 5.4641 5.4641 3.732 3.732 2.866 4.5981 5.4641 3.732 4.5981 8.0622 7.1962 3.732 5.135 6.001 6.001 3.1951 3.1951 2.3291 2.866 3.1951 4.5981 6.001 3.1951 8.3722 8.5991 7.7522 6.8862 7.7331 7.5062 3.422 3.1951 4.042 0.75 -1.75 2.25 -4.75 5.25 3.75 -0.75 -0.75 4.25 1.75 1.25 0.75 0.75 2.25 -0.25 -0.25 -1.75 2.75 2.75 1.25 -2.25 3.75 -2.25 3.75 1.25 4.25 -3.25 -3.25 -3.75 1.25 -2.25 -5.25 1.56 -0.56 2.44 2.44 -1.94 -0.44 -1.37 4.06 4.87 -3.56 -3.56 0.7131 1.56 1.7869 -2.7869 -2.56 -1.7131 -4.7131 -5.56 -5.7869 3 8 8 8 8 8 8 8 8 8 8 8 8 11 14 14 17 17 18 19 21 22 23 24 27 28 14 18 19 21 23 22 24 27 26 28 26 29 29 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000306080000000000000014000001E00140000000D0CC1980633CE83504400990624D64B00A208002122002888010F6CCA8EA732C4B19B85302865C01758E8EFB8E8EC8E80400048000010000080009000002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4<I>H</I>-pyridine-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 6-azanyl-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-amino-5-cyano-1-(2,4-dimethoxyphenyl)-4-(3-nitrophenyl)-4H-pyridine-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H20N4O6/c1-30-15-7-8-18(19(10-15)31-2)25-12-17(22(27)32-3)20(16(11-23)21(25)24)13-5-4-6-14(9-13)26(28)29/h4-10,12,20H,24H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BGAPFHUQNFKGME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.13828437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC(=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.13828437 32 1 0 1 0 0 0 0 1 -1