53301956 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 9 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 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 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 13 14 14 15 15 16 17 17 18 19 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 33 33 33 34 34 34 32 19 33 20 34 8 10 13 7 12 18 28 29 16 9 15 12 17 14 35 36 12 13 16 37 18 21 19 38 22 20 39 23 20 24 40 26 27 25 41 25 42 43 30 44 31 45 46 47 48 49 50 51 32 52 32 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 52 53 54 55 56 57 58 59 2.3572 8.0641 6.2902 6.2781 3.5998 8.8762 3.0162 6.2781 5.4121 7.1441 4.546 4.546 5.4121 7.1441 7.1881 3.5998 5.396 8.0102 7.1961 6.2941 6.2781 3.2892 8.0102 6.2781 7.1441 3.957 2.3107 9.7422 8.8762 3.6464 2 2.6678 8.9282 5.4222 7.7547 7.3562 5.4121 7.7214 4.8555 5.7412 8.5471 5.7412 7.1441 4.5637 1.8966 9.4322 10.2791 10.0522 9.4962 8.8762 8.2562 4.0604 1.3933 8.6161 9.4639 9.2402 5.7302 4.8841 5.1143 -4.3364 2.8156 3.8397 -0.2295 1.0752 -1.7296 0.2705 0.7705 1.2704 -0.7295 -0.2295 0.7705 -0.7295 -1.7296 1.2773 -0.5343 2.312 -2.2296 2.3189 2.8397 -2.2296 -1.4848 -3.2296 -3.2296 -3.7296 -2.2291 -1.691 -2.2296 -0.7295 -3.1796 -2.6415 -3.3858 2.3122 4.3364 -0.8372 -0.1469 -1.3496 0.9611 2.6157 -1.9196 -3.5396 -3.5396 -4.3496 -2.1012 -1.2296 -2.7665 -2.5396 -1.6926 -0.7295 -0.1095 -0.7295 -3.6411 -2.7694 1.7765 2.0002 2.848 4.8745 4.6443 3.7982 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 4 4 5 5 7 8 8 9 9 11 11 14 14 15 17 18 19 21 22 22 23 24 26 27 30 31 8 13 7 12 16 9 15 12 17 13 16 18 21 19 20 23 20 24 26 27 25 25 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethyl-aniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-(4-fluorophenyl)-7,8-dimethoxy-5-pyrazolo[4,3-c]quinolinyl]methyl]-N,N-dimethylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-<I>N</I>,<I>N</I>-dimethylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethyl-aniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]phenyl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H25FN4O2/c1-31(2)22-8-6-5-7-18(22)15-32-16-21-26(17-9-11-19(28)12-10-17)29-30-27(21)20-13-24(33-3)25(34-4)14-23(20)32/h5-14,16H,15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CTDGUZRHVXCWKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.19615422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H25FN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.19615422 34 0 0 0 0 0 0 0 1 -1