9360061 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 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 17 17 17 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 30 30 30 13 16 18 8 16 43 13 16 17 18 19 20 21 22 23 9 10 13 11 31 32 12 33 34 14 35 36 15 37 38 15 39 40 41 42 18 44 45 21 46 47 22 48 49 50 51 52 53 24 25 26 27 28 54 29 30 55 56 57 29 58 59 60 61 62 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 1 1 1 1 1 1 1 1 1 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 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 4.4694 6.5385 7.5566 4.7784 5.7295 8.2611 9.8791 4.1906 3.7568 3.7568 2.7818 2.7818 4.7784 2 2 5.7295 6.5385 7.452 9.1746 8.1565 9.9836 8.9656 10.6881 11.6017 10.5836 12.4107 11.7062 11.3926 12.3061 13.3242 3.7568 4.3612 4.3612 3.7568 2.2971 3.0508 3.0508 2.2971 1.3955 1.731 1.731 1.3955 4.5868 6.8852 6.0925 8.8279 9.6206 7.8848 7.5606 10.2554 10.5796 9.3122 8.5196 10.0172 11.0896 11.771 12.3228 11.3278 12.8077 13.072 13.8906 13.5764 0.1522 -2.6957 -1.9214 -2.4169 -1.1079 -0.3391 0.8365 -1.6079 -2.5089 -0.7069 -2.7314 -0.4844 -0.7989 -2.1079 -1.1079 -2.1079 -0.5201 -0.9269 -0.7458 0.6554 -0.158 1.2432 1.4243 1.0175 2.4188 1.6053 0.023 3.0066 2.5998 1.1986 -3.1289 -2.6468 -0.569 -0.0869 -3.118 -3.29 0.0742 -0.0979 -1.97 -2.6665 -0.5493 -1.2459 -3.0066 -0.0061 -0.0894 -1.2598 -1.1765 1.2127 0.4845 -0.7153 0.0129 1.7572 1.6739 2.671 -0.0418 -0.5936 0.0878 3.6232 2.9643 0.6322 0.9464 1.765 8 8 8 8 8 8 23 23 24 25 26 28 24 25 26 28 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 665 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000001600000003C4000000600000000010000001E00100000000C88C1980433C083C00000880225525000820000210200088801886488886032C091B1942008689722C8C8071888C08E80000040001200000000008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-(2,3-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[4-(2,3-dimethylphenyl)piperazino]-2-keto-ethyl]-1,3-diazaspiro[4.6]undecane-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H32N4O3/c1-17-8-7-9-19(18(17)2)25-12-14-26(15-13-25)20(28)16-27-21(29)23(24-22(27)30)10-5-3-4-6-11-23/h7-9H,3-6,10-16H2,1-2H3,(H,24,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMOULLOONONUBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.24744090 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H32N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCC4)NC3=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)CN3C(=O)C4(CCCCCC4)NC3=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.24744090 30 0 0 0 0 0 0 0 1 -1