59026380 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 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 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 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 16 16 17 17 18 19 20 21 21 22 23 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 15 25 18 28 26 29 6 11 7 23 27 20 24 9 11 14 10 20 13 16 19 13 17 21 30 15 31 18 22 32 23 24 19 33 34 22 35 36 37 38 26 39 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 2 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 5.4641 5.4641 2.866 8.9561 11.7221 9.8622 12.232 8.0622 8.9561 8.9446 8.0622 9.7932 9.8047 7.1962 6.3301 8.0728 10.6534 6.3301 7.1962 9.8622 8.9214 8.0612 10.7464 11.5716 4.5981 3.732 12.1182 5.4641 2 10.3452 7.1962 7.5395 7.1962 10.3979 8.9143 7.5208 10.2809 11.7075 4.1996 4.9966 4.1306 3.3335 12.6875 12.3638 11.5489 4.8441 5.4641 6.0841 2.31 1.4631 1.69 -1.0938 -3.0938 -1.5938 -3.1284 3.1756 -2.6146 2.3154 -1.5938 -1.0591 -0.0592 -2.5938 1.4507 0.4508 -1.0938 -1.5938 0.4308 1.9607 -2.5938 -3.0938 -1.573 1.9407 1.4307 2.9564 1.5646 -1.5938 -1.0938 4.0938 -4.0938 -1.0938 0.147 -0.4738 0.1146 -3.7138 -1.2609 2.5606 1.7345 3.3659 0.9596 -2.0687 -2.0687 -0.6188 -0.6188 3.8482 4.663 4.3394 -4.0938 -4.7138 -4.0938 -0.5568 -0.7838 -1.6307 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 8 8 8 9 10 10 11 12 12 14 15 16 17 17 18 21 6 11 7 23 20 24 9 11 14 20 13 16 19 13 21 15 18 22 23 24 19 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1FC00001E00080000000C0CE19E063EC6F2080400A20334674400920C0031A20018D8203EEC980D26A2C4F1DB86BC2AE6C8194AE807B0D0F10EA0400302000240004080060400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methyl-4-pyrazolyl)phenyl]cinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N4O3/c1-26-14-17(12-24-26)15-5-4-6-16(9-15)19-13-23-25-20-11-21(28-3)22(10-18(19)20)29-8-7-27-2/h4-6,9-14H,7-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DROTVNQEUMSQMM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.16919058 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=C(C=N1)C2=CC(=CC=C2)C3=CN=NC4=CC(=C(C=C43)OCCOC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C=C(C=N1)C2=CC(=CC=C2)C3=CN=NC4=CC(=C(C=C43)OCCOC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.16919058 29 0 0 0 0 0 0 0 1 -1