4076092 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 56 57 8 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 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 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 15 15 16 17 17 18 18 20 20 21 22 22 22 23 23 24 25 26 26 26 27 27 28 28 29 30 30 30 32 32 32 33 33 33 14 22 23 26 24 27 12 19 31 32 31 12 13 16 19 20 42 11 14 15 12 17 19 34 35 18 16 36 37 21 38 21 39 25 28 41 30 31 40 24 25 29 43 27 44 45 46 47 29 48 49 50 51 52 33 53 54 55 56 57 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 22 1 30 31 40 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 56 57 4.5574 13.262 13.262 6.3058 8.9039 2.8486 4.5806 7.1719 9.7699 5.4398 5.4398 6.3058 8.0379 4.5459 6.3058 7.1719 4.5459 3.6398 8.9039 10.636 3.6398 3.6972 12.368 12.368 11.502 14.168 14.168 10.636 11.502 2.8255 3.7088 2.8602 2 7.6394 8.4364 6.3058 7.7088 4.553 3.1041 3.6901 3.1041 9.7699 11.502 14.3771 14.7789 14.7789 14.3771 10.099 11.502 2.5217 2.285 3.1293 3.4695 3.079 2.3162 1.4667 1.6838 0.2524 -2.8169 -0.7475 -3.7822 -1.2822 2.2723 2.2523 -2.2822 -2.7822 -1.2822 -2.2822 -2.7822 -2.7822 -0.7475 -0.7822 -1.2822 -2.8169 -1.2614 -2.2822 -2.2822 -2.303 0.7624 -2.2822 -1.2822 -2.7822 -2.303 -1.2614 -1.2822 -0.7822 0.2724 1.7623 3.2722 3.7822 -3.2572 -3.2572 -0.1622 -0.9722 -3.4368 -0.9493 0.1424 -2.6151 -3.4022 -3.4022 -2.8867 -2.1969 -1.3675 -0.6777 -0.9722 -0.1622 0.8129 -0.0313 -0.2681 3.1575 3.8523 4.3155 4.0984 3.2489 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 10 10 10 11 11 14 15 17 18 20 20 22 23 23 24 28 12 16 11 14 15 12 17 18 16 21 21 25 28 30 24 25 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 757 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000000000000346081000000000000914000001E00100000000C1CE1980632CE83C00400880225D65802820800252200088801CEECC80D6632C4B5BF96392AE6D619CAE987BAD8B38E80400102001840000080020400308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-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-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-keto-ethyl]-1-keto-5-isoquinolyl]oxy]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H24N2O7/c1-3-30-24(29)15(2)33-19-6-4-5-18-17(19)9-10-26(23(18)28)14-22(27)25-16-7-8-20-21(13-16)32-12-11-31-20/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KWMBIIQCLUIHDI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.15835111 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H24N2O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.5 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=CC4=C(C=C3)OCCO4 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=CC4=C(C=C3)OCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 103 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.15835111 33 1 0 1 0 0 0 0 1 3