69277608 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 9 15 6 9 34 7 15 35 19 27 7 8 31 32 33 10 11 12 16 36 17 37 13 18 14 38 19 23 22 20 39 20 40 21 41 21 42 43 24 25 26 44 28 45 29 46 27 47 48 30 49 30 50 51 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 6 3 7 8 31 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 50 51 7.1962 5.4641 6.3301 4.5981 10.6882 5.4641 5.4641 4.5981 7.1962 4.5981 3.732 8.0622 8.9282 9.7942 4.5981 3.732 2.866 8.0622 9.7942 2.866 8.9282 3.732 10.6882 2.866 3.732 11.5942 11.5942 2 2.866 2 5.4641 6.0747 5.6762 6.3301 4.0611 5.135 3.732 8.9282 3.732 2.3291 7.5252 2.3291 8.9282 10.681 2.866 4.269 12.13 12.13 1.4631 2.866 1.4631 -0.2327 1.7673 -1.7327 0.2673 -3.2673 -1.2327 -0.2327 -1.7327 -1.2327 -2.7327 -1.2327 -1.7327 -1.2327 -1.7327 1.2673 -3.2327 -1.7327 -2.7327 -2.7327 -2.7327 -3.2327 1.7673 -1.198 1.2673 2.7673 -1.7118 -2.7535 1.7673 3.2673 2.7673 -1.8527 -0.3403 0.3499 -2.3527 -0.0427 -3.0427 -0.6127 -0.6127 -3.8527 -1.4227 -3.0427 -3.0427 -3.8527 -0.578 0.6473 3.0773 -1.3998 -3.0656 1.4573 3.8873 3.0773 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 10 11 12 12 13 14 14 16 17 18 19 22 22 23 24 25 26 28 29 19 27 7 10 11 16 17 13 18 14 19 23 20 20 21 21 24 25 26 28 29 27 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 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 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 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C28C19E043CC0F2C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871889C09E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamido-1-phenyl-ethyl)quinoline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamido-1-phenylethyl)-6-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-benzamido-1-phenylethyl)quinoline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamido-1-phenylethyl)quinoline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamido-1-phenyl-ethyl)quinoline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-benzamido-1-phenyl-ethyl)quinoline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21N3O2/c29-24(19-10-5-2-6-11-19)27-17-23(18-8-3-1-4-9-18)28-25(30)21-13-14-22-20(16-21)12-7-15-26-22/h1-16,23H,17H2,(H,27,29)(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GRGXIDAUTBLXPK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)NC(=O)C3=CC4=C(C=C3)N=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC=CC=C2)NC(=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 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16337692 30 1 0 1 0 0 0 0 1 -1