5328940 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 60 61 62 63 64 65 17 17 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 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 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 24 25 26 26 27 28 28 29 29 30 30 30 31 32 34 34 36 36 36 31 35 18 19 20 30 32 36 11 12 15 13 14 17 25 28 56 23 27 33 13 37 38 14 39 40 41 42 43 44 16 45 46 18 47 48 49 50 51 52 53 20 22 24 23 24 25 23 54 55 26 27 33 57 29 31 32 58 59 60 61 34 35 35 62 63 64 65 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 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 60 61 62 63 64 65 9.8429 13.307 6.3128 6.3128 13.307 4.5923 2.8641 9.8429 9.8429 12.441 3.7243 4.5961 2.8602 3.732 5.4564 5.4525 2 6.3166 7.1768 7.1768 8.9768 8.0829 8.9768 8.0829 9.8429 10.7089 10.7089 10.7089 11.5749 6.3166 10.7089 12.441 11.5749 11.5749 12.441 13.307 4.121 3.324 4.8104 5.2063 2.6459 2.2501 3.3353 4.1324 5.6707 6.0665 5.2382 4.8424 1.6879 1.4643 2.3121 6.5309 6.9268 8.0901 8.0901 9.3059 11.2458 11.5749 6.9366 6.319 5.6966 11.5749 12.687 13.307 13.927 4.7704 4.7704 -0.2537 1.7946 2.7704 -3.2604 -4.2671 2.7704 -0.2296 2.2704 -2.7637 -4.2604 -3.2671 -4.7637 -2.7571 -1.7571 -4.7704 -1.2537 0.2496 1.2912 1.2704 -0.2643 0.2704 1.8051 1.7704 1.2704 0.2704 3.2704 2.7704 2.7946 4.2704 3.2704 1.7704 4.7704 4.2704 1.7704 -2.2873 -2.2903 -4.8422 -4.1504 -2.6853 -3.3771 -5.2402 -5.2371 -3.3388 -2.647 -1.1753 -1.8671 -4.2347 -5.0825 -5.3061 -1.8355 -1.1437 -0.8842 2.425 3.0804 -0.0396 2.1504 2.7922 3.4145 2.7969 5.3904 1.7704 1.1504 1.7704 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 19 19 20 21 21 21 22 25 26 28 28 29 31 32 34 23 27 20 22 24 23 24 25 23 26 27 29 31 32 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 734 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EE19E263EC6F3C81400B00734674400A2882031276000D8203EEF980DE6E3C5F2DBD63C2AE6D019CAE80FB0D0F30E206041020082481040C0820401049020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methyl-1-piperazinyl)propoxy]-3-quinolinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methylpiperazino)propoxy]quinoline-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UBPYILGKFZZVDX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.1647452 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H29Cl2N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 530.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 529.1647452 36 0 0 0 0 0 0 0 1 -1