57756606 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 4 5 5 6 7 7 8 8 9 10 10 10 11 12 13 13 14 15 16 16 17 17 18 19 19 20 20 22 22 23 23 23 24 25 25 25 26 27 27 27 28 28 28 29 29 29 11 12 18 28 21 29 6 8 23 9 20 15 14 26 9 13 11 12 14 16 17 22 15 30 19 25 18 31 24 32 21 21 33 24 27 26 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 5.4804 2 2 4.5486 7.1893 3.8709 5.492 5.4573 6.3291 4.5981 6.3406 5.492 5.3413 4.5981 4.3608 3.732 7.2124 2.866 3.732 8.061 2.866 6.3981 4.352 8.0726 3.9436 6.3981 8.9212 2 2 5.7972 3.732 7.2196 3.732 6.9338 3.7441 4.2301 4.9599 8.6131 4.507 3.6848 3.3801 6.9338 9.2374 9.4545 8.605 2.62 2 1.38 1.38 2 2.62 -0.0319 -1.0665 -3.0665 1.5506 1.988 2.286 -3.1012 1.9679 1.478 -1.5665 0.478 -1.0319 2.9612 -2.5665 3.1578 -1.0665 -0.0119 -1.5665 -3.0665 1.498 -2.5665 -1.5457 0.5702 0.4981 4.0665 -2.5873 2.008 -0.0665 -4.0665 3.3813 -0.4465 -0.6319 -3.6865 -1.2337 0.692 -0.0377 0.4483 0.1943 4.3252 4.63 3.8078 -2.8994 1.4747 2.3242 2.5413 -0.0665 0.5535 -0.0665 -4.0665 -4.6865 -4.0665 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 7 8 9 10 10 10 11 12 13 14 16 17 18 19 20 22 6 8 9 20 15 14 26 13 11 12 14 16 17 22 15 19 18 24 21 21 24 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000003C5880000000000000B1FE00001E00080000000C0CC19E063EC6F2081400A20334674404928C2031E22018D8203FEC980F66E2C4F1DB97BC2AE6C819DAE807F0F0BF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-(2,5-dimethylpyrazol-3-yl)-6-methyl-3-pyridyl]oxy]-6,7-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-(2,5-dimethyl-3-pyrazolyl)-6-methyl-3-pyridinyl]oxy]-6,7-dimethoxyquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(2,5-dimethylpyrazol-3-yl)-6-methylpyridin-3-yl]oxy-6,7-dimethoxyquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(2,5-dimethylpyrazol-3-yl)-6-methylpyridin-3-yl]oxy-6,7-dimethoxyquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-(2,5-dimethylpyrazol-3-yl)-6-methyl-pyridin-3-yl]oxy-6,7-dimethoxy-quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-(2,5-dimethylpyrazol-3-yl)-6-methyl-3-pyridyl]oxy]-6,7-dimethoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N4O3/c1-13-6-7-19(22(24-13)17-10-14(2)25-26(17)3)29-18-8-9-23-16-12-21(28-5)20(27-4)11-15(16)18/h6-12H,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFDJDBYKGMZTQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 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 CC1=NC(=C(C=C1)OC2=C3C=C(C(=CC3=NC=C2)OC)OC)C4=CC(=NN4C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(C=C1)OC2=C3C=C(C(=CC3=NC=C2)OC)OC)C4=CC(=NN4C)C 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