54707572 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 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 5 6 6 6 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 28 28 28 12 45 11 16 27 28 7 8 11 16 17 39 9 14 13 29 30 12 15 11 12 16 19 31 32 20 33 21 34 18 35 36 22 37 38 40 41 42 21 43 44 23 24 25 46 26 47 27 48 27 49 50 51 52 1 1 2 2 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 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 4.666 6.3981 6.3981 12.4603 4.666 7.2641 3.8 4.666 3.8 5.5321 5.5321 4.666 5.5321 2.9061 2.9061 6.3981 8.1301 8.9962 5.5321 2 2 9.8622 10.7282 9.8622 11.5942 10.7282 11.5942 13.3263 4.0555 4.454 6.1426 5.7441 2.9132 2.9132 8.5287 7.7316 8.5976 9.3947 7.2641 4.9121 5.5321 6.1521 1.4643 1.4643 4.1291 10.7282 9.3252 12.1312 10.7282 13.0163 13.8632 13.6363 2.5 -0.5 2.5 3 -0.5 1 0 -1.5 1 1 0 1.5 -2 -0.5347 1.5347 1.5 1.5 1 -3 -0.0208 1.0208 1.5 1 2.5 1.5 3 2.5 2.5 -1.3923 -2.0826 -2.1077 -1.4174 -1.1546 2.1546 1.975 1.975 0.5251 0.5251 0.38 -3 -3.62 -3 -0.3329 1.3329 2.81 0.38 2.81 1.19 3.62 1.9631 2.19 3.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 9 9 10 10 14 15 20 22 22 23 24 25 26 7 11 9 14 12 15 11 12 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000000000000306080000000000000814000001E00100800000C0CC1980632C683C006008802255250008208002122000888810E6CC80C262ACCF19B84702866D611C8F90790C0A00E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-propyl-quinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-propyl-3-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-<I>N</I>-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-propylquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-propylquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-methoxyphenyl)ethyl]-4-oxidanyl-2-oxidanylidene-1-propyl-quinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-keto-N-[2-(4-methoxyphenyl)ethyl]-1-propyl-quinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O4/c1-3-14-24-18-7-5-4-6-17(18)20(25)19(22(24)27)21(26)23-13-12-15-8-10-16(28-2)11-9-15/h4-11,25H,3,12-14H2,1-2H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YAYMYODUTXMMTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.17360725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=C(C=C3)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=C(C=C3)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.17360725 28 0 0 0 0 0 0 0 1 -1