65698399 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 21 21 21 8 13 15 21 15 7 9 26 9 14 10 29 30 8 22 23 24 25 10 11 12 15 14 27 16 17 28 18 31 19 32 20 33 20 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 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 9.7942 2.866 3.732 7.1962 6.3301 5.4641 8.0622 8.9282 6.3301 5.4641 4.5981 4.5981 10.6603 5.4641 3.732 11.5263 10.6603 12.3923 11.5263 12.3923 2 7.6636 8.4607 9.3267 8.5297 7.1962 4.0611 5.4641 6.001 4.9272 11.5263 10.1233 12.9292 11.5263 12.9292 2.31 1.4631 1.69 -0.25 -0.25 1.25 0.25 -1.25 1.25 -0.25 0.25 -0.25 0.25 -0.25 -1.25 0.25 -1.75 0.25 -0.25 1.25 0.25 1.75 1.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.87 -1.56 -2.37 1.56 1.56 -0.87 1.56 -0.06 2.37 1.56 0.7869 0.56 -0.2869 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 10 11 12 13 13 16 17 18 19 9 14 10 11 12 14 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 321 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CE19A063FFE92C81400A80236F76C0082882935322009D8A13E7CD88E667AC4BD9B9739A8EED013D8E9E7B440000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-amino-2-(2-phenoxyethylamino)pyridine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-2-(2-phenoxyethylamino)-4-pyridinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-amino-2-(2-phenoxyethylamino)pyridine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-amino-2-(2-phenoxyethylamino)pyridine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-azanyl-2-(2-phenoxyethylamino)pyridine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-amino-2-(2-phenoxyethylamino)isonicotinic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17N3O3/c1-20-15(19)12-7-8-17-14(13(12)16)18-9-10-21-11-5-3-2-4-6-11/h2-8H,9-10,16H2,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IWZGHIBNSPZRQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=C(C(=NC=C1)NCCOC2=CC=CC=C2)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=C(C(=NC=C1)NCCOC2=CC=CC=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.12699141 21 0 0 0 0 0 0 0 1 -1