59026350 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 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 21 22 22 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 34 34 34 18 24 19 25 23 30 27 34 6 9 10 17 8 13 21 12 14 11 21 13 15 16 17 22 20 35 19 36 18 37 38 20 23 39 40 23 41 26 42 43 27 44 45 28 29 46 47 31 48 32 49 50 51 52 33 53 33 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 54 55 56 57 58 11.7201 5.4641 5.4641 2.866 8.9446 8.1331 8.9561 9.8622 9.7425 8.9561 8.0622 9.4208 8.0622 10.7233 7.1962 10.08 8.4269 11.0609 6.3301 11.3825 9.8622 7.1962 6.3301 12.7009 4.5981 13.3601 3.732 14.3409 13.0384 5.4641 15.0001 13.6976 14.6785 2 10.9227 7.1962 9.8806 8.055 11.9906 10.3979 7.1962 12.4763 13.231 4.1996 4.9966 4.1306 3.3335 14.5403 12.4303 4.8441 5.4641 6.0841 15.6082 13.4982 15.0872 2.31 1.4631 1.69 2.3137 -1.5697 -3.5697 -2.0697 -0.5351 0.0392 -3.6043 -3.0905 0.0578 -1.535 -2.0697 1.0047 -3.0697 -0.1371 -1.5697 1.7566 0.9889 1.5618 -2.0697 0.6149 -2.0488 -3.5697 -3.0697 2.1188 -2.0697 2.8708 -1.5697 2.6759 3.8177 -4.5697 3.4279 4.5697 4.3748 -1.5697 -0.7241 -0.9497 2.3437 1.4849 0.4941 -1.7368 -4.1897 1.541 1.7973 -2.5446 -2.5446 -1.0947 -1.0947 2.0889 3.9385 -4.5697 -5.1897 -4.5697 3.3071 5.1567 4.841 -1.0327 -1.2597 -2.1066 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 18 19 22 26 26 28 29 31 32 6 9 17 8 13 21 12 14 11 21 13 15 16 17 22 20 19 18 20 23 23 28 29 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 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 0 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 00000371E07BB8000000000000000000000000000001600000003C60C1000000000058B1FE00001E00080000000C0CE19E063EC6F2080400A20334674400920C2021B20018982036FC980D66E2C4F1DB96BC2AE6C819CAE807B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-benzyloxyindazol-1-yl)-7-methoxy-6-(2-methoxyethoxy)cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxy-1-indazolyl)cinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxyindazol-1-yl)cinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxyindazol-1-yl)cinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(5-phenylmethoxyindazol-1-yl)cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-benzoxyindazol-1-yl)-7-methoxy-6-(2-methoxyethoxy)cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H24N4O4/c1-31-10-11-33-26-13-21-22(14-25(26)32-2)29-27-16-24(21)30-23-9-8-20(12-19(23)15-28-30)34-17-18-6-4-3-5-7-18/h3-9,12-16H,10-11,17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BSSLQVQZIWKCHF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.17975526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H24N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)OCC5=CC=CC=C5)C=N3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)OCC5=CC=CC=C5)C=N3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 456.17975526 34 0 0 0 0 0 0 0 1 -1