4431 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 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 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 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 29 16 29 18 19 7 8 11 9 10 14 15 18 19 9 30 31 10 32 33 34 35 36 37 12 38 39 13 40 41 15 42 43 16 17 44 45 22 23 46 20 21 21 25 26 24 47 24 48 49 27 50 28 51 28 52 53 54 55 56 1 1 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 2 1 1 2 1 1 1 1 1 2 2 1 1 2 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 12.2619 4.9889 4.9889 9.2619 11.2619 5.2619 9.7619 9.7619 10.7619 10.7619 8.2619 7.7619 6.7619 12.2619 6.2619 12.7619 12.7619 4.6783 4.6783 3.732 3.732 13.7619 13.7619 14.2619 2.866 2.866 2 2 12.7619 9.1793 9.8695 9.8695 9.1793 10.6542 11.3445 11.3445 10.6542 7.6793 8.3695 8.3445 7.6542 6.1793 6.8695 6.8445 6.1542 12.4519 14.0719 14.0719 14.8819 2.866 2.866 1.4631 1.4631 12.2249 13.0719 13.2988 -2.1767 3.0427 -0.4678 -0.4446 -0.4446 1.2874 -1.3106 0.4214 -1.3106 0.4214 -0.4446 0.4214 0.4214 -0.4446 1.2874 -1.3106 0.4214 2.0922 0.4827 1.7874 0.7874 -1.3106 0.4214 -0.4446 2.2874 0.2874 1.7874 0.7874 -3.0427 -1.5227 -1.9212 1.032 0.6335 -1.9212 -1.5227 0.6335 1.032 -0.6567 -1.0552 0.6335 1.032 0.2094 -0.1892 1.4995 1.898 0.9583 -1.8476 0.9583 -0.4446 2.9074 -0.3326 2.0974 0.4774 -3.3527 -3.5796 -2.7327 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 20 20 21 22 23 25 26 27 16 17 22 23 21 25 26 24 24 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 552 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C6080000000000058014000001E00000000000C0CC1980632C6830004008802255250008208002522000888010F6CC80E6632C4B59B95312864C631D8E9879DC8808E80000000001010000000000000202000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindoline-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[4-(2-methoxyphenyl)piperazino]butyl]isoindoline-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SJDOMIRMMUGQQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.20524173 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.20524173 29 0 0 0 0 0 0 0 1 -1