46266408 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 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 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 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 22 23 23 24 25 25 25 26 27 27 28 28 28 29 29 30 30 31 31 31 32 32 33 33 35 35 35 12 21 26 34 35 9 12 14 10 13 15 26 44 21 27 49 13 17 11 12 15 16 19 21 36 37 20 18 38 23 39 22 25 24 40 22 41 42 24 43 45 46 47 48 28 29 30 31 50 51 32 52 33 53 54 55 56 34 57 34 58 59 60 61 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 8.0622 4.5981 8.0622 2 6.3301 6.3301 7.1962 5.4641 5.4641 7.1962 8.0622 7.1962 5.4641 6.3301 8.0622 8.9282 4.5702 9.7942 4.5702 8.9282 5.4641 9.7942 3.6641 3.6641 10.6603 7.1962 4.5981 6.3301 4.5981 3.732 6.3301 3.732 2.866 2.866 2 6.5422 6.9407 8.9282 4.5773 4.5773 8.9282 10.3312 3.1284 6.6592 3.1284 10.3503 11.1972 10.9703 6.001 5.7196 6.1181 5.135 3.732 6.9501 6.3301 5.7101 3.732 2.3291 1.38 2 2.62 -0.25 -1.25 4.75 -4.75 -0.25 1.75 3.25 -2.75 0.25 1.25 1.75 0.25 1.25 -1.25 2.75 1.25 -0.2847 1.75 1.7847 3.25 -1.75 2.75 0.2292 1.2708 1.25 4.25 -3.25 4.75 -4.25 -2.75 5.75 -4.75 -3.25 -4.25 -5.75 -1.8326 -1.1423 0.63 -0.9046 2.4046 3.87 3.06 -0.0829 2.94 1.5829 0.7131 0.94 1.7869 -3.06 4.8577 4.1674 -4.56 -2.13 5.75 6.37 5.75 -5.37 -2.94 -5.75 -6.37 -5.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 9 10 11 11 13 15 16 17 18 19 20 23 27 27 29 30 32 33 9 12 10 13 13 17 12 15 16 19 20 18 23 22 24 22 24 29 30 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 807 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000000000000003060C1000000000000815000001E00100000000C0CC1980632C683C00400A80325725400820800212200088801AE7C980C66B2C4B5BB94302864D611C8E807BCC8C08E08400200000200201080040000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-methoxyanilino)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]-4-methyl-phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxo-2-quinoxalinyl]-4-methylphenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-4-methylphenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]-4-methyl-phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[3-keto-4-[2-keto-2-(p-anisidino)ethyl]quinoxalin-2-yl]-4-methyl-phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H26N4O4/c1-4-24(32)29-21-14-9-17(2)15-20(21)26-27(34)31(23-8-6-5-7-22(23)30-26)16-25(33)28-18-10-12-19(35-3)13-11-18/h5-15H,4,16H2,1-3H3,(H,28,33)(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ADSJDXPGHKOHHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.19540532 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H26N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)NC1=C(C=C(C=C1)C)C2=NC3=CC=CC=C3N(C2=O)CC(=O)NC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.19540532 35 0 0 0 0 0 0 0 1 -1