54692916 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 8 8 8 8 8 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 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 15 15 16 16 18 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 26 27 28 28 28 29 29 29 14 44 11 17 25 28 26 29 8 9 11 17 21 43 10 15 13 30 31 14 16 12 14 17 18 32 33 19 34 20 35 36 37 38 20 39 40 22 41 42 23 24 25 45 27 46 26 27 47 48 49 50 51 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 45 46 47 48 49 50 51 52 53 4.666 6.3981 6.3981 11.5942 11.5942 4.666 7.2641 3.8 4.666 3.8 5.5321 5.5321 5.5321 4.666 2.9061 2.9061 6.3981 5.5321 2 2 8.1301 8.9962 9.8622 8.9962 10.7282 10.7282 9.8622 11.5942 11.5942 4.0555 4.454 6.1426 5.7441 2.9132 2.9132 4.9121 5.5321 6.1521 1.4643 1.4643 8.5287 7.7316 7.2641 4.1291 9.8622 8.4592 9.8622 12.2142 11.5942 10.9742 10.9742 11.5942 12.2142 2.595 -0.405 2.595 1.595 -0.405 -0.405 1.095 0.095 -1.405 1.095 0.095 1.095 -1.905 1.595 -0.4397 1.6297 1.595 -2.905 0.0742 1.1158 1.595 1.095 1.595 0.095 1.095 0.095 -0.405 2.595 -1.405 -1.2973 -1.9876 -2.0127 -1.3224 -1.0596 2.2496 -2.905 -3.525 -2.905 -0.2379 1.4279 2.07 2.07 0.475 2.905 2.215 -0.215 -1.025 2.595 3.215 2.595 -1.405 -2.025 -1.405 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 10 10 11 12 15 16 19 22 22 23 24 25 26 8 11 10 15 14 16 12 14 19 20 20 23 24 25 27 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 635 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306080000000000000814000001E00100800000C0CC1980632C683C006008802255250008208002122000888810EECC80D262ACCF19B84702A66C611CAF907B0D0320E20000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-propyl-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-propyl-3-quinolinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(3,4-dimethoxyphenyl)methyl]-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-1-propyl-N-veratryl-quinoline-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O5/c1-4-11-24-16-8-6-5-7-15(16)20(25)19(22(24)27)21(26)23-13-14-9-10-17(28-2)18(12-14)29-3/h5-10,12,25H,4,11,13H2,1-3H3,(H,23,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UEFBBMRZSJITOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.16852187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H24N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC(=C(C=C3)OC)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC(=C(C=C3)OC)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.16852187 29 0 0 0 0 0 0 0 1 -1