24792607 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 17 8 8 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 16 16 16 18 18 19 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 31 32 29 13 14 15 17 9 12 17 13 15 19 14 17 20 10 14 16 11 13 33 12 15 34 18 35 36 37 38 21 22 23 39 40 26 27 24 41 25 42 43 44 45 28 46 28 47 29 48 30 49 31 32 32 50 51 52 53 54 1 2 2 2 2 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 9 6 14 10 16 2 1 10 9 13 11 33 2 1 11 10 15 12 34 2 1 12 6 11 18 35 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 6.9342 2.8762 4.9917 3.961 7.8317 6.0774 3.159 6.5722 5.2684 4.4594 4.7684 5.7684 3.4653 5.5781 3.9627 4.4594 6.8802 6.3562 2.2079 7.1599 5.9495 7.3507 2 6.5373 7.9385 6.7532 8.1545 7.5318 7.341 8.7422 8.1196 8.3355 4.1957 5.03 5.487 4.095 3.9578 4.8238 1.5883 2.1216 5.3329 7.6029 2.6064 1.8711 1.3936 6.2851 8.5551 6.1366 8.4066 9.3588 8.6212 8.484 7.618 8.6999 -4.5819 -0.4106 -1.9477 2.928 0.1158 0.3948 1.343 -1.1368 -0.193 0.3948 1.3458 1.3458 0.3974 -1.1376 1.928 -0.7808 -0.1916 2.1548 1.6521 -1.9458 3.0684 2.0503 2.6302 3.8774 2.8593 -2.8593 -1.8413 3.7729 -3.6684 -2.6503 4.5819 -3.5638 -0.4133 2.1546 1.8983 -0.2792 -1.1452 -1.2824 1.6304 1.0381 3.1332 1.4839 2.7591 3.2367 2.5013 4.4438 2.7945 -2.9241 -1.2749 -2.5855 4.2175 5.0835 4.9463 -4.0654 6 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 18 18 20 20 21 22 24 25 26 27 29 30 16 33 34 18 21 22 26 27 24 25 28 28 29 30 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 856 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 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 00000371E07B3800040000000000000000000000000162C58000306000000000162C00014000001E02000000000DAAC1982433C08300000088022552500082000021070008880188668888603AC1D3B1942008688722C8C8271D8BC09EC0000000020000008000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,2<I>R</I>,7<I>S</I>,8<I>R</I>)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undecane-3,5,9,11-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(4-methylphenyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R,7S,8R)-4-(3-chlorophenyl)-10-ethyl-2-methyl-7-(p-tolyl)-4,6,10-triazatricyclo[6.3.0.02,6]undecane-3,5,9,11-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22ClN3O4/c1-4-26-20(29)17-18(21(26)30)24(3)22(31)27(16-7-5-6-15(25)12-16)23(32)28(24)19(17)14-10-8-13(2)9-11-14/h5-12,17-19H,4H2,1-3H3/t17-,18-,19-,24-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IZFUBNSRZGBROH-ZVVFGRKBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.1298839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22ClN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)C2C(C1=O)C3(C(=O)N(C(=O)N3C2C4=CC=C(C=C4)C)C5=CC(=CC=C5)Cl)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]3(C(=O)N(C(=O)N3[C@@H]2C4=CC=C(C=C4)C)C5=CC(=CC=C5)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.1298839 32 4 4 0 0 0 0 0 1 -1