53382827 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 53 54 8 8 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 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 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 21 22 22 24 24 24 25 25 26 27 28 29 29 29 30 30 30 31 31 31 16 31 16 11 12 15 11 41 42 23 7 8 9 32 10 13 12 16 11 23 14 17 33 18 34 19 20 21 22 25 35 19 36 37 28 40 26 38 27 39 26 27 29 28 43 44 45 46 30 47 48 49 50 51 52 53 54 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 9 32 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 53 54 2.866 3.732 5.4641 7.1962 8.0622 5.4641 5.4641 4.5981 6.3301 6.3301 6.3301 4.5981 4.5981 6.3301 5.4641 3.732 7.2241 4.5981 5.4641 7.2241 6.3301 4.5981 7.1962 5.4641 8.1301 6.3301 4.5981 8.1301 5.4641 4.5981 2 6.001 4.0611 4.0611 7.2169 4.0611 5.4641 6.8671 4.0611 7.2169 7.7331 7.1962 8.6659 6.8671 4.0611 8.6659 5.6762 6.0747 4.2881 4.0611 4.9081 2.31 1.4631 1.69 1.2327 2.7327 -0.2673 -0.2673 2.2327 1.7327 2.7327 1.2327 1.2327 3.2327 0.2327 0.2327 3.2327 4.2327 -1.2673 1.7327 2.698 4.2327 4.7327 4.7673 -1.7673 -1.7673 1.7327 -3.2673 3.2118 -2.7673 -2.7673 4.2535 -4.2673 -4.7673 1.7327 2.0427 -0.0773 2.9227 2.078 4.5427 5.3527 -1.4573 -1.4573 5.3873 0.0427 -0.8873 2.8998 -3.0773 -3.0773 4.5656 -4.8499 -4.1597 -4.2304 -5.0773 -5.3043 2.2696 2.0427 1.1957 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 10 10 13 14 14 15 15 17 18 20 21 22 24 24 25 7 10 13 14 17 18 19 20 21 22 25 19 28 26 27 26 27 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 784 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003060C1000000000000C15400001E00100000000D08C1980633C8C3400400980624D64800A200002102000888010864C888A432C0B19184200864800248E8EF98C8F08E88000200001000001000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(1-naphthyl)-4H-pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-5-cyano-1-(4-ethylphenyl)-4-(1-naphthalenyl)-4H-pyridine-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-naphthalen-1-yl-4<I>H</I>-pyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-naphthalen-1-yl-4H-pyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 6-azanyl-5-cyano-1-(4-ethylphenyl)-4-naphthalen-1-yl-4H-pyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-amino-5-cyano-1-(4-ethylphenyl)-4-(1-naphthyl)-4H-pyridine-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H23N3O2/c1-3-17-11-13-19(14-12-17)29-16-23(26(30)31-2)24(22(15-27)25(29)28)21-10-6-8-18-7-4-5-9-20(18)21/h4-14,16,24H,3,28H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MITRTOSJDPCAMC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.17902698 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H23N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=CC4=CC=CC=C43)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=CC4=CC=CC=C43)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.17902698 31 1 0 1 0 0 0 0 1 -1