59026341 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 8 8 8 7 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 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 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 21 22 22 24 24 25 25 25 26 26 27 27 28 28 29 30 31 31 31 32 32 32 20 25 23 31 28 32 5 9 10 17 7 16 21 29 30 11 14 12 21 13 17 16 18 15 33 19 34 19 24 22 35 20 36 37 23 38 23 39 26 27 28 40 41 29 42 30 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 52 53 5.4641 5.4641 2.866 8.9446 8.1331 8.9561 9.8622 13.0384 9.7425 8.9561 9.4208 8.0622 10.08 10.7233 11.0609 8.0622 8.4269 7.1962 11.3825 6.3301 9.8622 7.1962 6.3301 11.7201 4.5981 12.7009 11.3984 3.732 13.3601 12.0576 5.4641 2 9.8806 10.9227 8.055 7.1962 11.9906 10.3979 7.1962 4.1996 4.9966 12.9003 10.7903 4.1306 3.3335 13.9682 11.8582 4.8441 5.4641 6.0841 2.31 1.4631 1.69 -1.2911 -3.2911 -1.7911 -0.2565 0.3177 -3.3258 -2.8119 4.0962 0.3364 -1.2564 1.2832 -1.7911 2.0352 0.1415 1.8403 -2.7911 1.2674 -1.2911 0.8934 -1.7911 -1.7703 -3.2911 -2.7911 2.5923 -1.7911 2.3974 3.5391 -1.2911 3.1494 4.2911 -4.2911 -1.2911 2.6223 -0.4456 1.7635 -0.6711 0.7726 -1.4582 -3.9111 -2.2661 -2.2661 1.8103 3.66 -0.8162 -0.8162 3.0285 4.8782 -4.2911 -4.9111 -4.2911 -0.7542 -0.9811 -1.828 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 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 18 20 22 24 24 26 27 5 9 17 7 16 21 29 30 11 14 12 21 13 17 16 18 15 19 19 22 20 23 23 26 27 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB0000000000000000000000000000001600000003C7881000000000058B1FE00001E00080000000C0CE19E063EC6F2081400A20334674400928C2031B22018D8203EFC980D66E2C4F1DB96BC2AE6C819CAE807B0D0F30EA8400302000240005080060400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[5-(4-pyridyl)indazol-1-yl]cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-(5-pyridin-4-yl-1-indazolyl)cinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-(5-pyridin-4-ylindazol-1-yl)cinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-(5-pyridin-4-ylindazol-1-yl)cinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-(5-pyridin-4-ylindazol-1-yl)cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-methoxy-6-(2-methoxyethoxy)-4-[5-(4-pyridyl)indazol-1-yl]cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H21N5O3/c1-30-9-10-32-24-12-19-20(13-23(24)31-2)28-26-15-22(19)29-21-4-3-17(11-18(21)14-27-29)16-5-7-25-8-6-16/h3-8,11-15H,9-10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBVCASWCEUMPPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.16443955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H21N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)C5=CC=NC=C5)C=N3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCOC1=C(C=C2C(=C1)C(=CN=N2)N3C4=C(C=C(C=C4)C5=CC=NC=C5)C=N3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.16443955 32 0 0 0 0 0 0 0 1 -1