54741683 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 17 17 8 8 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 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 1 -1 2 -1 8 1 9 1 3 4 4 5 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 25 26 26 27 27 28 30 30 30 31 31 31 20 22 55 24 28 30 29 31 12 13 16 32 14 15 17 33 19 20 51 24 25 52 14 34 35 15 36 37 38 39 40 41 18 42 43 44 45 46 19 47 48 49 50 21 22 24 23 25 26 27 28 53 29 54 29 56 57 58 59 60 61 2 1 1 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 60 61 6.054 6.054 5.8783 4.1463 5.8783 0.6161 0.6161 10.2084 11.2084 6.7443 4.1463 11.2084 9.7084 11.7084 10.2084 9.3424 12.0745 8.4764 7.6104 5.8783 5.0123 4.1463 3.2802 5.0123 3.2802 2.3863 2.3863 1.4802 1.4802 0.62 0.62 10.2084 11.2084 11.7911 11.1008 9.2335 9.2335 12.1834 12.1834 9.6258 10.3161 9.741 8.9439 11.7645 12.6114 12.3845 8.0779 8.8749 8.0089 7.2118 6.7443 4.1463 2.3935 2.3935 3.6093 1.24 0.6224 0 0 0.6224 1.24 0 2.5168 9.6777 9.6777 6.6777 8.7019 6.6536 8.1777 6.4457 8.1777 6.6777 8.1777 7.3117 7.3117 6.4457 8.6777 5.9457 8.1777 8.6777 8.6777 8.1777 8.6777 8.1777 7.1777 7.1777 8.7124 6.643 8.1985 7.1569 9.7018 5.6536 9.1777 5.8257 8.3898 8.7883 7.7102 6.9132 6.9132 7.7102 6.2336 5.8351 9.1527 9.1527 5.4087 5.6357 6.4826 7.7028 7.7028 9.1527 9.1527 7.5577 6.0577 9.3323 6.0231 9.9877 9.6995 10.3218 9.7042 5.6512 5.0336 5.656 8 8 8 8 8 8 8 8 8 8 8 11 11 21 21 22 23 23 25 26 27 28 24 25 22 24 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000600000000000000000000000000000000003C4080000000000000810000001E00100800000C0CC1980632C683C006008802255250008208002122000088810EECC80D662ACCF09B94702A66D619CAF907F0F03F0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6,7-dimethoxy-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-oxo-1H-quinoline-3-carboxamide;dichloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6,7-dimethoxy-N-[3-(4-methyl-1-piperazine-1,4-diiumyl)propyl]-2-oxo-1H-quinoline-3-carboxamide;dichloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6,7-dimethoxy-<I>N</I>-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-oxo-1<I>H</I>-quinoline-3-carboxamide;dichloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-6,7-dimethoxy-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-oxo-1H-quinoline-3-carboxamide;dichloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide;dichloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-6,7-dimethoxy-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-1H-quinoline-3-carboxamide;dichloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H28N4O5.2ClH/c1-23-7-9-24(10-8-23)6-4-5-21-19(26)17-18(25)13-11-15(28-2)16(29-3)12-14(13)22-20(17)27;;/h11-12H,4-10H2,1-3H3,(H,21,26)(H2,22,25,27);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CZZOYADVQBYVJU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.1593255 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30Cl2N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+]1CC[NH+](CC1)CCCNC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O.[Cl-].[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[NH+]1CC[NH+](CC1)CCCNC(=O)C2=C(C3=CC(=C(C=C3NC2=O)OC)OC)O.[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.1593255 31 0 0 0 0 0 0 0 3 -1