9799246 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 8 8 7 7 7 7 7 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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 18 19 20 20 20 21 21 22 22 23 23 24 18 19 8 11 14 13 16 17 15 18 19 17 22 17 23 10 13 25 11 12 15 26 12 27 28 29 30 31 32 33 34 16 35 36 37 38 39 40 20 21 21 41 42 43 44 24 46 24 45 47 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 1 1 1 8 3 10 13 25 3 1 9 11 12 15 26 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 2.4678 4.2162 7.116 8.8481 3.584 10.5801 9.7141 7.116 5.316 6.2221 6.2221 5.316 7.982 7.982 4.4519 8.8481 9.7141 2.672 3.4756 2 2.4967 11.4461 10.5801 11.4461 7.1208 5.3196 6.6267 5.8284 5.8284 6.6267 5.1069 4.7051 8.3806 7.5835 7.5835 8.3806 4.0552 4.8523 9.0601 9.4586 1.497 1.5869 2.686 1.9293 10.5801 11.9831 11.9831 -2.2083 0.847 -0.7917 0.2083 -0.8191 0.2083 1.7083 0.2083 -0.8125 0.743 -1.3263 0.2292 0.7083 -1.2917 -1.3158 -0.7917 0.7083 -1.2294 0.175 -0.4888 0.3791 0.7083 2.2083 1.7083 0.8283 -1.4325 1.2128 1.222 -1.8053 -1.7961 0.8129 0.1231 1.1833 1.1833 -1.7666 -1.7666 -1.7923 -1.7892 -1.3743 -0.684 -0.1264 -0.9512 0.9695 0.6291 2.8283 0.3983 2.0183 8 8 8 8 3 3 8 8 6 6 7 7 8 9 22 23 17 22 17 23 10 15 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001600000002C58B0000000000000B18000001E00000000000D28C192043D9097081000A800317774008080291102A009502138641080489240C940140408080622C000211500000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[2-(2-pyrimidinyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrrolidine-2,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9<I>a</I>-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)methyl]pyrrolidine-2,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[2-(2-pyrimidyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methyl]pyrrolidine-2,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UXWBIYCPUVWKHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.18517499 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H23N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2CN(CCN2CC1CN3C(=O)CCC3=O)C4=NC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.18517499 24 2 0 2 0 0 0 0 1 -1