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

C140H158F2N12O24S — CID 160913656

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

tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 160913656) has the molecular formula C140H158F2N12O24S and a molecular weight of 2462.93 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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 160913656
• Molecular Formula: C140H158F2N12O24S
• Molecular Weight: 2462.93 g/mol
• Exact Mass: 2461.12
• 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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CS(=O)(=O)N1CCC(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC(F)(F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C31H37N3O6.C28H32N2O6S.C27H28F2N2O4.C27H31N3O4.C27H30N2O4/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;1-37(34,35)29-13-11-20(12-14-29)15-19-5-7-21(8-6-19)18-36-27-4-2-3-23-24(27)17-30(28(23)33)25-10-9-22(31)16-26(25)32;28-27(29)11-2-12-30(17-27)14-18-5-7-19(8-6-18)16-35-25-4-1-3-21-22(25)15-31(26(21)34)23-10-9-20(32)13-24(23)33;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;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;2-8,20,25H,9-18H2,1H3;1,3-8,23H,2,9-17H2;2-8,24H,9-18H2,1H3;4-10,24H,1-3,11-18H2
• InChIKey: SRCRUJKSIAIGHP-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 401.52 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2462.93
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 160913656) is tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CC(C)(C)OC(=O)N1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.CS(=O)(=O)N1CCC(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC(F)(F)C5)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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is SRCRUJKSIAIGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6.C28H32N2O6S.C27H28F2N2O4.C27H31N3O4.C27H30N2O4/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;1-37(34,35)29-13-11-20(12-14-29)15-19-5-7-21(8-6-19)18-36-27-4-2-3-23-24(27)17-30(28(23)33)25-10-9-22(31)16-26(25)32;28-27(29)11-2-12-30(17-27)14-18-5-7-19(8-6-18)16-35-25-4-1-3-21-22(25)15-31(26(21)34)23-10-9-20(32)13-24(23)33;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;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;2-8,20,25H,9-18H2,1H3;1,3-8,23H,2,9-17H2;2-8,24H,9-18H2,1H3;4-10,24H,1-3,11-18H2.

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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

tert-butyl 4-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazine-1-carboxylate;4-[7-[[4-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 2462.93 g/mol, XLogP of 17.79, 31 rotatable bonds, 0 hydrogen bond donors, and 29 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-[(3,3-difluoropiperidin-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-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(piperidin-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 160913656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).