2977478 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 17 8 8 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 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 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 27 27 28 29 29 29 16 10 39 20 27 7 17 31 12 25 23 28 8 9 30 10 11 14 15 12 16 32 13 16 21 18 33 19 34 22 23 20 35 20 36 24 37 26 38 40 25 41 42 28 43 29 44 45 46 47 48 49 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 4 8 9 30 3 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 8.0622 8.0622 2.866 6.3301 9.8222 4.5981 6.3301 7.1962 5.4641 8.0622 7.1962 8.9282 8.9282 4.5981 5.4641 8.0622 5.4641 3.732 4.5981 3.732 9.8222 4.5981 5.4641 10.7282 10.7282 3.732 2.866 3.732 2 6.8671 6.8671 6.6592 4.5981 6.001 3.1951 4.5981 9.815 4.5981 8.5991 6.001 11.2639 11.2639 3.1951 3.4766 3.0781 3.1951 2.31 1.4631 1.69 2.75 -1.25 1.75 -1.25 -0.2847 -3.25 -0.25 0.25 0.25 -0.25 1.25 0.25 1.25 -0.25 1.25 1.75 -1.75 0.25 1.75 1.25 1.7847 -1.25 -2.75 1.2708 0.2292 -1.75 2.75 -2.75 3.25 -0.56 -1.56 1.56 -0.87 1.56 -0.06 2.37 2.4046 -0.63 -1.56 -3.06 1.5829 -0.0829 -1.44 2.6423 3.3326 -3.06 3.7869 3.56 2.7131 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 8 9 9 10 11 12 13 13 14 15 17 17 18 19 21 22 24 26 12 25 23 28 4 10 11 14 15 12 16 13 16 21 18 19 22 23 20 20 24 26 25 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000400000000000000000000000000000000003C7881000000000000B1FC00001E02100800000C2EE19E263EC6F2C81600A0033467440482882031772008D8A03F7E980E66E2D7B39B967828E6D011D8F80790D0F30E60200160020B1000C04002C004162000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-7-[(4-ethoxyphenyl)-(3-pyridylamino)methyl]quinolin-8-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-7-[(4-ethoxyphenyl)-(3-pyridinylamino)methyl]-8-quinolinol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-7-[(4-ethoxyphenyl)-(pyridin-3-ylamino)methyl]quinolin-8-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-7-[p-phenetyl-(3-pyridylamino)methyl]quinolin-8-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RDJCCPWITAIICC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.1244046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.1244046 29 1 0 1 0 0 0 0 1 -1