66632163 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 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 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 16 16 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 15 21 17 26 4 9 18 10 11 13 32 8 9 10 11 12 13 14 16 15 33 34 19 20 17 17 35 36 37 38 22 39 23 40 25 41 42 24 43 24 44 32 27 28 45 46 47 29 48 30 49 31 50 31 51 52 1 1 1 1 1 1 1 2 1 2 3 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 6.2902 8.0641 3.5998 3.0162 6.2781 2.0465 4.546 5.4121 4.546 3.5998 6.2781 5.396 5.4121 3.2892 6.2941 7.1881 7.1961 3.2892 3.957 2.3107 7.1543 3.6464 2 2.6678 7.1504 8.9282 6.2825 8.0145 6.2786 8.0107 7.1427 2.3572 4.8555 5.4121 7.7214 2.6998 3.0966 3.8785 4.5637 1.8966 7.3686 7.7644 4.0604 1.3933 8.6161 9.4639 9.2402 5.7467 8.5527 5.7405 8.5464 7.1403 0.9106 -0.1136 -3.4634 -2.6587 -3.1587 2.8987 -2.1587 -1.6587 -3.1587 -1.8539 -2.1587 -0.6172 -3.6587 -0.9034 -0.0894 -1.6518 -0.6102 -4.4139 -0.1591 -0.6972 1.4139 0.7914 0.2533 0.9976 2.4139 -0.6169 2.9106 2.9173 3.9106 3.9172 4.4139 1.9482 -0.3134 -4.2787 -1.968 -4.2213 -5.0032 -4.6065 -0.287 -1.1586 0.8321 1.524 1.2529 0.3812 -1.1526 -0.929 -0.0812 2.5985 2.6093 4.2185 4.2293 5.0339 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 3 3 4 5 5 7 7 7 8 8 9 11 12 14 14 15 16 19 20 22 23 25 25 27 28 29 30 4 9 10 11 13 8 9 10 11 12 13 16 15 19 20 17 17 22 23 24 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 666 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C60C1000000000058B1FE00001E00080000000C0CE19E063EC6F2081400B20734674400B28C2431B22018D8203EFC980DE6E2C4F1DB96BC2AE6C819CAE80FB0D0F30EE040010200024000C080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(8-benzyloxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7-methoxy-3-methyl-8-phenylmethoxy-1-pyrazolo[3,4-c]quinolinyl)benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7-methoxy-3-methyl-8-phenylmethoxypyrazolo[3,4-c]quinolin-1-yl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(7-methoxy-3-methyl-8-phenylmethoxy-pyrazolo[3,4-c]quinolin-1-yl)benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(8-benzoxy-7-methoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H20N4O2/c1-30-22-15-28-21-13-23(31-2)24(32-16-18-6-4-3-5-7-18)12-20(21)25(22)26(29-30)19-10-8-17(14-27)9-11-19/h3-13,15H,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WZDNODQSVDNSJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.15862589 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H20N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=C(C=C5)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OCC4=CC=CC=C4)C(=N1)C5=CC=C(C=C5)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.15862589 32 0 0 0 0 0 0 0 1 -1