70706224 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 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 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 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 14 15 15 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 12 13 16 8 10 12 9 11 13 16 21 43 25 28 9 30 31 32 33 15 16 34 14 35 36 13 17 37 38 18 19 20 39 40 22 41 23 42 44 45 46 25 47 48 24 49 24 50 51 26 27 52 29 53 29 54 55 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 10 4 15 16 34 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 52 53 54 55 2.866 2.866 2.866 4.5981 4.5981 3.732 3.732 5.4641 5.4641 4.5981 4.5981 3.732 3.732 5.4641 5.4641 3.732 5.4641 6.3301 5.4641 6.3301 2.866 7.1962 6.3301 7.1962 2.866 2 2 3.732 2.866 5.6762 6.0747 6.0747 5.6762 4.0611 4.386 3.9875 5.6762 6.0747 5.252 4.8535 6.3301 4.9272 4.269 6.6401 6.8671 6.0201 2.654 2.2554 7.7331 6.3301 7.7331 1.4631 1.4631 4.269 2.866 0.5 2.5 -0.5 0.5 2.5 -2 -4 1 2 -0.5 3.5 1 2 4 -1 -1 5 -0.5 -2 5.5 -2.5 -1 -2.5 -2 -3.5 -4 -5 -5 -5.5 0.4174 1.1077 1.8923 2.5826 -0.19 4.0826 3.3923 3.4174 4.1077 5.5826 4.8923 0.12 -2.31 -2.31 4.9631 5.81 6.0369 -1.9174 -2.6077 -0.69 -3.12 -2.31 -3.69 -5.31 -5.31 -6.12 8 8 3 8 8 8 8 8 8 8 8 8 8 7 7 10 15 15 18 19 22 23 25 26 27 28 25 28 16 18 19 22 23 24 24 26 27 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000000000000003C588000000000000001C000001E00100000000C28C19E043E8093C81000A8033577540082802031022008D8A1B864980860F2C095B1942008609600C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butyl-2,3-dioxo-piperazin-1-yl)-2-phenyl-N-(2-pyridylmethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butyl-2,3-dioxo-1-piperazinyl)-2-phenyl-N-(2-pyridinylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-<I>N</I>-(pyridin-2-ylmethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-butyl-2,3-bis(oxidanylidene)piperazin-1-yl]-2-phenyl-N-(pyridin-2-ylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-butyl-2,3-diketo-piperazino)-2-phenyl-N-(2-pyridylmethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4O3/c1-2-3-13-25-14-15-26(22(29)21(25)28)19(17-9-5-4-6-10-17)20(27)24-16-18-11-7-8-12-23-18/h4-12,19H,2-3,13-16H2,1H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OQBNFIPHXAOCAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1CCN(C(=O)C1=O)C(C2=CC=CC=C2)C(=O)NCC3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1CCN(C(=O)C1=O)C(C2=CC=CC=C2)C(=O)NCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.20049070 29 1 0 1 0 0 0 0 1 -1