58388087 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 8 8 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 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 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 20 21 22 22 23 24 24 25 25 26 26 27 28 28 29 5 9 19 8 19 40 21 29 6 10 30 17 18 8 11 12 31 32 14 15 33 34 35 14 36 15 37 19 20 22 38 39 20 21 26 24 41 25 42 43 23 23 44 45 27 46 27 47 28 48 49 29 50 51 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 5 1 6 10 30 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 5.4641 10.6603 9.7942 14.1523 4.5981 3.732 8.0622 8.9282 6.3301 4.5981 7.1962 8.0622 11.5263 6.3301 7.1962 13.2583 3.732 2.866 10.6603 12.3923 13.2583 11.5263 12.3923 2.866 2 14.1523 2 15.0583 15.0583 4.5981 9.3267 8.5297 5.2181 4.5981 3.9781 7.1962 8.5991 5.7932 7.1962 9.7942 4.269 2.866 12.3923 10.9893 12.3923 2.866 1.4631 14.1451 1.4631 15.5941 15.5941 -0.75 2.25 0.75 -0.7847 -0.25 -0.75 0.75 1.25 -0.25 0.75 1.25 -0.25 0.75 0.75 -0.75 0.75 -1.75 -0.25 1.25 1.25 -0.25 -0.25 -0.75 -2.25 -0.75 1.2847 -1.75 0.7708 -0.2708 -0.87 1.725 1.725 0.75 1.37 0.75 1.87 -0.56 1.06 -1.37 0.13 -2.06 0.37 1.87 -0.56 -1.37 -2.87 -0.44 1.9046 -2.06 1.0829 -0.5829 8 8 5 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 7 9 9 11 12 13 13 16 16 16 17 18 21 22 24 25 26 28 21 29 1 17 18 11 12 14 15 14 15 20 22 20 21 26 24 25 23 23 27 27 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C1CE19E063EC6F2C81400A8033577540082882035222008D8A13E6CD80C26F2C4B59B863928E4C611C8E98798D9E29E28000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(1R)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(1R)-1-phenylethoxy]phenyl]methyl]-6-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-[(1<I>R</I>)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(1R)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(1R)-1-phenylethoxy]phenyl]methyl]quinoline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(1R)-1-phenylethoxy]benzyl]quinoline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H22N2O2/c1-18(20-6-3-2-4-7-20)29-23-12-9-19(10-13-23)17-27-25(28)22-11-14-24-21(16-22)8-5-15-26-24/h2-16,18H,17H2,1H3,(H,27,28)/t18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BQADVIQIRVIXJF-GOSISDBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)OC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.168127949 29 1 1 0 0 0 0 0 1 -1