59026365 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 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 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 8 9 9 10 10 11 12 12 13 14 15 16 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 13 20 15 27 23 28 5 14 19 18 7 11 17 9 11 12 10 17 14 18 16 13 29 15 30 16 31 32 33 21 22 23 34 35 24 36 25 37 38 39 26 40 26 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 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 5.4641 5.4641 2.866 8.4268 9.4267 8.9561 9.8622 8.0622 8.9561 8.9446 8.0622 7.1962 6.3301 8.1288 6.3301 7.1962 9.8622 9.7467 7.8297 4.5981 6.8364 8.2258 3.732 6.2394 7.6287 6.6355 5.4641 2 7.1962 7.5414 7.1962 10.3979 10.3386 4.1996 4.9966 6.5908 8.8416 4.1306 3.3335 5.6235 7.8744 6.2653 4.8441 5.4641 6.0841 2.31 1.4631 1.69 -1.045 -3.045 -1.545 1.5225 1.5341 -3.0797 -2.5659 -1.545 -1.0104 -0.0104 -2.545 -1.045 -1.545 0.568 -2.545 -3.045 -1.5242 0.5867 2.3247 -1.545 2.2087 3.2429 -1.045 3.0108 4.045 3.929 -4.045 -1.045 -0.425 0.3696 -3.665 -1.2122 0.4019 -2.02 -2.02 1.6394 3.3148 -0.5701 -0.5701 2.9389 4.6143 4.4264 -4.045 -4.665 -4.045 -0.5081 -0.735 -1.582 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 8 9 10 10 11 12 13 15 19 19 21 22 24 25 5 14 18 7 11 17 9 11 12 17 14 18 16 13 15 16 21 22 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C6080000000000000B1FC00001E00080000000C0CE19E063EC6F2080400A20334674400920C2031A2001898203EEC980D26E2C4F1DB86BC2AE6C819CAE807B0D0F10EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(1-phenyl-4-pyrazolyl)cinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)cinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)cinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-6-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H20N4O3/c1-26-8-9-28-21-10-17-18(13-22-24-19(17)11-20(21)27-2)15-12-23-25(14-15)16-6-4-3-5-7-16/h3-7,10-14H,8-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTKMDUNXHBRPCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.15354051 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H20N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN(N=C3)C4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COCCOC1=C(C=C2C(=C1)C(=CN=N2)C3=CN(N=C3)C4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.15354051 28 0 0 0 0 0 0 0 1 -1