53129375 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 62 63 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 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 23 24 24 24 25 25 25 25 26 26 27 27 29 29 30 30 31 31 31 32 32 32 33 13 18 28 9 12 13 14 17 18 19 23 26 28 55 9 10 34 35 36 37 11 38 39 12 15 16 14 40 41 21 42 22 43 23 27 19 20 24 44 45 22 46 47 29 28 48 49 26 31 32 50 51 52 30 53 33 54 33 62 56 57 58 59 60 61 63 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 62 63 6.3981 6.3981 8.1301 5.5321 4.666 4.666 7.2641 4.666 4.666 5.5321 6.3981 6.3981 5.5321 4.666 7.292 7.292 3.8 5.5321 5.5321 6.3981 8.1981 8.1981 3.8 6.3981 8.1301 8.1301 2.9061 7.2641 2.9061 2 8.9962 7.2641 2 4.0555 4.454 4.454 4.0555 5.1335 5.9306 4.0555 4.454 7.2849 7.2849 6.6101 7.0087 8.7338 8.7338 6.186 5.7875 7.5932 8.3422 8.7407 2.9132 2.9132 6.7272 9.3062 9.5331 8.6862 7.5741 6.7272 6.9541 1.4643 1.4643 -1.9827 -0.9827 2.0173 -3.4827 -0.9827 1.0173 3.5173 -4.9827 -3.9827 -5.4827 -4.9827 -3.9827 -2.4827 -1.9827 -5.5173 -3.448 -0.4827 -0.4827 0.5173 1.0173 -5.0035 -3.9618 0.5173 2.0173 5.0173 4.0173 -1.0173 2.5173 1.052 -0.5035 5.5173 5.5173 0.5381 -4.875 -5.5653 -3.4001 -4.0903 -5.9576 -5.9576 -1.875 -2.5653 -6.1373 -2.828 0.4347 1.125 -5.3156 -3.6498 2.5999 1.9097 4.7073 3.4347 4.125 -1.6373 1.672 3.8273 4.9804 5.8273 6.0543 6.0543 5.8273 4.9804 -0.8156 0.8502 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 11 12 15 16 17 17 18 21 23 27 29 30 17 18 19 23 12 15 16 21 22 23 27 19 22 29 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 765 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6081000000000000B14000001E00100000000D08C1980432C083C00000A80325725400820000210200088881B87488086032C091B1942008609600C8C8071883800E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-3-oxo-quinoxalin-2-yl]-N-isobutyl-propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxo-2-quinoxalinyl]-N-(2-methylpropyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-(3,4-dihydro-2<I>H</I>-quinolin-1-yl)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-<I>N</I>-(2-methylpropyl)propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxidanylidene-ethyl]-3-oxidanylidene-quinoxalin-2-yl]-N-(2-methylpropyl)propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-3-keto-quinoxalin-2-yl]-N-isobutyl-propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H30N4O3/c1-18(2)16-27-24(31)14-13-21-26(33)30(23-12-6-4-10-20(23)28-21)17-25(32)29-15-7-9-19-8-3-5-11-22(19)29/h3-6,8,10-12,18H,7,9,13-17H2,1-2H3,(H,27,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RFLXUDYSZOYDHG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)CCC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CCCC4=CC=CC=C43 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CNC(=O)CCC1=NC2=CC=CC=C2N(C1=O)CC(=O)N3CCCC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.23179083 33 0 0 0 0 0 0 0 1 -1