16745748 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 58 59 60 61 62 63 64 16 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 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 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 16 16 16 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 25 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34 33 34 14 15 14 29 30 17 21 18 22 23 19 24 26 10 11 14 35 12 36 37 13 38 39 13 40 41 42 43 17 21 25 17 20 24 19 44 45 46 47 27 28 27 29 48 49 30 50 51 52 53 54 55 28 31 56 57 58 59 60 61 32 33 34 62 63 64 1 1 1 1 2 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 15 2 17 21 25 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 58 59 60 61 62 63 64 11.513 5.0388 5.0388 13.0234 6.9049 5.1728 11.2952 9.5709 3.5388 2.9511 2.9511 2 2 4.5388 6.0388 7.7709 6.9049 10.4311 10.435 7.7709 6.0388 11.2914 12.1632 8.6648 5.5388 9.5709 6.9049 8.6648 12.1555 13.0273 10.435 11.3501 10.5357 12.0164 3.8203 3.488 2.6989 2.6989 3.488 1.8711 1.3834 1.3834 1.8711 9.821 10.2168 11.0452 10.6493 10.6812 11.0771 12.5635 11.7665 8.6577 5.0019 5.2288 6.0758 6.9049 8.6577 11.7551 12.5522 13.6374 13.2416 11.4813 10.0733 12.6332 3.1308 0.4 -1.332 -2.6341 -1.1 1.9 -1.6274 0.3792 -0.466 0.343 -1.275 0.034 -0.966 -0.466 0.4 0.4 -0.1 -1.1241 -0.1241 1.4 1.4 -2.6274 -1.1308 -0.1346 -0.466 1.4208 1.9 1.9347 -3.1308 -1.6341 1.9242 1.521 2.9191 2.2667 0.0864 0.653 0.9094 -1.8414 -1.585 0.6405 -0.0308 -0.9012 -1.5724 -1.0141 -1.7059 -0.2341 0.4577 -2.5174 -3.2092 -0.6574 -0.6543 -0.7546 -0.156 -1.0029 -0.776 2.52 2.5546 -3.6042 -3.6073 -1.7441 -1.0523 0.915 3.3322 2.2042 8 8 3 8 8 8 1 1 15 31 31 32 33 34 25 32 33 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 945 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001A20000002C4080000000000000818000001E04000000000D4CE5D806B209830004088C02A4D64802830080200A104888194804C80A6012A8810517000844C000B881C788C8000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-methyl-2-(2-morpholinoethyl)-6,8-dioxo-3-(3-thienyl)-7-isoquinolyl] cyclopentanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentanecarboxylic acid [7-methyl-2-[2-(4-morpholinyl)ethyl]-6,8-dioxo-3-(3-thiophenyl)-7-isoquinolinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxo-3-thiophen-3-ylisoquinolin-7-yl] cyclopentanecarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-methyl-2-(2-morpholin-4-ylethyl)-6,8-bis(oxidanylidene)-3-thiophen-3-yl-isoquinolin-7-yl] cyclopentanecarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentanecarboxylic acid [6,8-diketo-7-methyl-2-(2-morpholinoethyl)-3-(3-thienyl)-7-isoquinolyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30N2O5S/c1-26(33-25(31)18-4-2-3-5-18)23(29)15-20-14-22(19-6-13-34-17-19)28(16-21(20)24(26)30)8-7-27-9-11-32-12-10-27/h6,13-18H,2-5,7-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPEPEEWQMGLDAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.18754324 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(=O)C=C2C=C(N(C=C2C1=O)CCN3CCOCC3)C4=CSC=C4)OC(=O)C5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(=O)C=C2C=C(N(C=C2C1=O)CCN3CCOCC3)C4=CSC=C4)OC(=O)C5CCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.18754324 34 1 0 1 0 0 0 0 1 -1