4131581 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 55 8 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 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 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 14 14 14 15 16 16 17 17 18 18 18 19 21 21 21 23 23 24 24 25 25 26 26 27 27 29 29 29 30 30 30 31 31 31 12 18 11 22 29 20 22 28 31 11 14 15 20 23 43 10 12 13 11 16 17 15 32 20 33 34 35 19 36 19 37 21 22 38 39 40 41 42 24 25 26 44 27 45 28 46 28 47 30 48 49 50 51 52 53 54 55 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 18 1 21 22 38 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 55 4.5574 6.3058 2.8486 8.9039 4.5806 13.234 7.1719 9.7699 5.4398 5.4398 6.3058 4.5459 6.3058 8.0379 7.1719 4.5459 3.6398 3.6972 3.6398 8.9039 2.8255 3.7088 10.636 10.636 11.502 11.502 12.368 12.368 2.8602 2 14.1001 6.3058 7.6394 8.4364 7.7088 4.553 3.1041 3.6901 3.1041 2.5217 2.285 3.1293 9.7699 10.099 11.502 11.502 12.9049 3.4695 3.079 2.3162 1.4667 1.6838 13.7901 14.637 14.4101 0.2524 -3.7822 2.2723 -1.2822 2.2523 -0.7822 -2.2822 -2.7822 -1.2822 -2.2822 -2.7822 -0.7475 -0.7822 -2.7822 -1.2822 -2.8169 -1.2614 0.7624 -2.303 -2.2822 0.2724 1.7623 -2.2822 -1.2822 -2.7822 -0.7822 -2.2822 -1.2822 3.2722 3.7822 -1.2822 -0.1622 -3.2572 -3.2572 -0.9722 -3.4368 -0.9493 0.1424 -2.6151 0.8129 -0.0313 -0.2681 -3.4022 -0.9722 -3.4022 -0.1622 -2.5922 3.1575 3.8523 4.3155 4.0984 3.2489 -1.8191 -1.5922 -0.7453 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 7 7 9 9 9 10 10 12 13 16 17 18 23 23 24 25 26 27 11 15 10 12 13 11 16 17 15 19 19 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 673 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000000000000306080000000000000814000001E00100000000C1CE1980632CE83C00400880225D65802820800252200088801CE6CC80D6632C4B5BF963928E4D611CAE987BAC8B08E80400100001800000080020000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[2-[2-(4-methoxyanilino)-2-oxo-ethyl]-1-oxo-5-isoquinolyl]oxy]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxo-5-isoquinolinyl]oxy]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-[2-(4-methoxyanilino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[2-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-1-oxidanylidene-isoquinolin-5-yl]oxypropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[1-keto-2-[2-keto-2-(p-anisidino)ethyl]-5-isoquinolyl]oxy]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24N2O6/c1-4-30-23(28)15(2)31-20-7-5-6-19-18(20)12-13-25(22(19)27)14-21(26)24-16-8-10-17(29-3)11-9-16/h5-13,15H,4,14H2,1-3H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CFQXBSFRUQKYQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.16343649 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H24N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C(C)OC1=CC=CC2=C1C=CN(C2=O)CC(=O)NC3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 424.16343649 31 1 0 1 0 0 0 0 1 3