1118938 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 7 1 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 11 12 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 12 44 13 7 7 8 13 29 15 27 22 9 10 28 12 14 16 18 13 20 21 30 15 19 31 17 22 32 19 25 23 33 34 35 36 37 38 39 40 24 24 41 42 26 43 27 45 46 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 8 5 9 10 28 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 46 6.3301 2.866 2 3.732 4.5981 8.0901 2.866 4.5981 5.4641 3.732 3.732 6.3301 3.732 5.4641 7.1962 3.732 7.1962 2.866 6.3301 2.866 4.5981 2.866 2 2 8.0901 8.9962 8.9962 5.135 5.135 3.732 4.9272 4.269 2.866 6.3301 2.556 2.3291 3.176 4.2881 5.135 4.9081 1.4631 1.4631 8.0829 6.8671 9.5319 9.5319 -1.25 -1.25 3.25 3.25 -1.25 -0.2847 2.75 -0.25 0.25 0.25 -2.75 -0.25 -1.75 1.25 0.25 1.25 1.25 -0.25 1.75 -3.25 -3.25 1.75 0.25 1.25 1.7847 1.2708 0.2292 -0.56 -1.56 -3.37 1.56 1.56 -0.87 2.37 -2.7131 -3.56 -3.7869 -3.7869 -3.56 -2.7131 -0.06 1.56 2.4046 -1.56 1.5829 -0.0829 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 9 10 10 12 14 15 16 17 17 18 22 23 25 26 15 27 5 12 14 16 18 15 19 17 22 19 25 23 24 24 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C6080000000000000B1F400001E00140800000D2CC19E043EC6F2D85200A9033577570482802031622028D8A13D6C9A0A26E2D2919384700866D611D8D80790C0F00E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(R)-(8-hydroxy-7-quinolyl)-(3-nitrophenyl)methyl]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(R)-(8-hydroxy-7-quinolinyl)-(3-nitrophenyl)methyl]-2-methylpropanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(<I>R</I>)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]-2-methylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]-2-methylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-N-[(R)-(3-nitrophenyl)-(8-oxidanylquinolin-7-yl)methyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(R)-(8-hydroxy-7-quinolyl)-(3-nitrophenyl)methyl]-2-methyl-propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H19N3O4/c1-12(2)20(25)22-17(14-5-3-7-15(11-14)23(26)27)16-9-8-13-6-4-10-21-18(13)19(16)24/h3-12,17,24H,1-2H3,(H,22,25)/t17-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VKNRECYYHACCGX-QGZVFWFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.13755610 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H19N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)NC(C1=CC(=CC=C1)[N+](=O)[O-])C2=C(C3=C(C=CC=N3)C=C2)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)N[C@H](C1=CC(=CC=C1)[N+](=O)[O-])C2=C(C3=C(C=CC=N3)C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.13755610 27 1 1 0 0 0 0 0 1 -1