tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride

C171H200Cl2N14O26 — CID 158056789

About tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride

tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride (PubChem CID 158056789) has the molecular formula C171H200Cl2N14O26 and a molecular weight of 2938.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride
• PubChem CID: 158056789
• Molecular Formula: C171H200Cl2N14O26
• Molecular Weight: 2938.46 g/mol
• Exact Mass: 2935.41
• IUPAC Name: tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride
• SMILES: CC(C)(C)C1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.Cl.Cl.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C31H37N3O6.C31H38N2O4.C28H32N2O4.C27H31N3O4.2C27H30N2O4.2ClH/c1-31(2,3)40-30(38)33-15-13-32(14-16-33)18-21-7-9-22(10-8-21)20-39-28-6-4-5-24-25(28)19-34(29(24)37)26-12-11-23(35)17-27(26)36;1-31(2,3)23-13-15-32(16-14-23)18-21-7-9-22(10-8-21)20-37-29-6-4-5-25-26(29)19-33(30(25)36)27-12-11-24(34)17-28(27)35;1-19-11-13-29(14-12-19)16-20-5-7-21(8-6-20)18-34-27-4-2-3-23-24(27)17-30(28(23)33)25-10-9-22(31)15-26(25)32;1-28-11-13-29(14-12-28)16-19-5-7-20(8-6-19)18-34-26-4-2-3-22-23(26)17-30(27(22)33)24-10-9-21(31)15-25(24)32;2*30-21-11-12-24(25(31)15-21)29-17-23-22(27(29)32)5-4-6-26(23)33-18-20-9-7-19(8-10-20)16-28-13-2-1-3-14-28;;/h4-10,26H,11-20H2,1-3H3;4-10,23,27H,11-20H2,1-3H3;2-8,19,25H,9-18H2,1H3;2-8,24H,9-18H2,1H3;2*4-10,24H,1-3,11-18H2;2*1H
• InChIKey: WIUNXNVMXZIIBL-UHFFFAOYSA-N
• XLogP: 24.58
• TPSA: 434.30 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2938.46
LogP ≤ 5	24.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride?

The IUPAC name of tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride (CID 158056789) is tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride.

What is the SMILES notation for tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride?

The canonical SMILES for tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride is CC(C)(C)C1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.Cl.Cl.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride?

The InChIKey is WIUNXNVMXZIIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6.C31H38N2O4.C28H32N2O4.C27H31N3O4.2C27H30N2O4.2ClH/c1-31(2,3)40-30(38)33-15-13-32(14-16-33)18-21-7-9-22(10-8-21)20-39-28-6-4-5-24-25(28)19-34(29(24)37)26-12-11-23(35)17-27(26)36;1-31(2,3)23-13-15-32(16-14-23)18-21-7-9-22(10-8-21)20-37-29-6-4-5-25-26(29)19-33(30(25)36)27-12-11-24(34)17-28(27)35;1-19-11-13-29(14-12-19)16-20-5-7-21(8-6-20)18-34-27-4-2-3-23-24(27)17-30(28(23)33)25-10-9-22(31)15-26(25)32;1-28-11-13-29(14-12-28)16-19-5-7-20(8-6-19)18-34-26-4-2-3-22-23(26)17-30(27(22)33)24-10-9-21(31)15-25(24)32;2*30-21-11-12-24(25(31)15-21)29-17-23-22(27(29)32)5-4-6-26(23)33-18-20-9-7-19(8-10-20)16-28-13-2-1-3-14-28;;/h4-10,26H,11-20H2,1-3H3;4-10,23,27H,11-20H2,1-3H3;2-8,19,25H,9-18H2,1H3;2-8,24H,9-18H2,1H3;2*4-10,24H,1-3,11-18H2;2*1H.

What are the key properties of tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride?

tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride has a molecular weight of 2938.46 g/mol, XLogP of 24.58, 36 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;bis(4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione);dihydrochloride is sourced from PubChem (CID 158056789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).