54713977 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 20 21 23 23 23 20 48 22 49 21 11 13 38 14 21 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 34 35 18 36 37 16 17 15 16 19 20 39 19 40 41 42 43 44 22 22 45 46 47 1 1 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 2 1 2 1 1 1 1 2 1 1 1 1 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 12.4583 14.1903 14.1903 8.9282 12.4583 5.4641 6.3282 4.5961 7.1961 3.732 8.0602 2.8641 9.7922 11.5923 11.5923 10.6983 9.7922 2 10.6983 12.4583 13.3243 13.3243 12.4583 5.0674 5.8644 6.7249 5.9278 4.9928 4.1958 6.7994 7.5965 3.3353 4.1324 8.4569 7.6598 3.2608 2.4637 8.9305 10.7055 9.2565 1.6879 1.4643 2.3121 10.7055 11.8383 12.4583 13.0783 12.9952 14.7273 1.845 0.845 -1.155 -1.1792 -1.155 -1.1925 -0.6892 -0.6958 -1.1858 -1.1992 -0.6825 -0.7025 -0.6758 -0.655 0.345 -1.1897 0.3658 -1.2058 0.8797 0.845 -0.655 0.345 -2.155 -1.669 -1.6659 -0.2127 -0.2158 -0.2194 -0.2224 -1.6623 -1.6592 -1.6757 -1.6726 -0.206 -0.2091 -0.226 -0.2291 -1.7992 -1.8096 0.6779 -0.6701 -1.5179 -1.7416 1.4996 -2.155 -2.775 -2.155 2.155 0.535 8 8 8 8 8 8 8 8 8 8 8 5 5 13 13 14 14 15 15 17 20 21 14 21 16 17 15 16 19 20 19 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3000000000000000000000000000000000000000304000000000000000810000001E00100800000C0CC1980432C083C00200880225525002820000212200088880486CC80A2622C0D1D184700866D601D8D90790D0A30E08000000040200001000000008040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-1-methyl-7-(octylamino)quinolin-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-1-methyl-7-(octylamino)-2-quinolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-1-methyl-7-(octylamino)quinolin-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-1-methyl-7-(octylamino)quinolin-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-methyl-7-(octylamino)-3,4-bis(oxidanyl)quinolin-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-dihydroxy-1-methyl-7-(octylamino)carbostyril InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26N2O3/c1-3-4-5-6-7-8-11-19-13-9-10-14-15(12-13)20(2)18(23)17(22)16(14)21/h9-10,12,19,21-22H,3-8,11H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NAQQKCSBSSMERI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCNC1=CC2=C(C=C1)C(=C(C(=O)N2C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCNC1=CC2=C(C=C1)C(=C(C(=O)N2C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.19434270 23 0 0 0 0 0 0 0 1 -1