4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride

C172H197Cl2F3N12O27 — CID 158553276

About 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride

4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride (PubChem CID 158553276) has the molecular formula C172H197Cl2F3N12O27 and a molecular weight of 2992.42 g/mol. Its IUPAC name is 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride.

Molecular Properties

• Compound Name: 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride
• PubChem CID: 158553276
• Molecular Formula: C172H197Cl2F3N12O27
• Molecular Weight: 2992.42 g/mol
• Exact Mass: 2989.37
• IUPAC Name: 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]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.CCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@@H]1CCC[C@H](C)N1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.Cl.Cl.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(O)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC(=O)C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C31H38N2O4.C30H36N2O5.C29H34N2O4.C28H29F3N2O4.C27H28N2O5.C27H30N2O5.2ClH/c1-31(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;1-2-36-19-23-12-14-31(15-13-23)17-21-6-8-22(9-7-21)20-37-29-5-3-4-25-26(29)18-32(30(25)35)27-11-10-24(33)16-28(27)34;1-19-5-3-6-20(2)30(19)16-21-9-11-22(12-10-21)18-35-28-8-4-7-24-25(28)17-31(29(24)34)26-14-13-23(32)15-27(26)33;29-28(30,31)20-10-12-32(13-11-20)15-18-4-6-19(7-5-18)17-37-26-3-1-2-22-23(26)16-33(27(22)36)24-9-8-21(34)14-25(24)35;30-20-10-11-24(25(32)13-20)29-16-23-22(27(29)33)4-1-5-26(23)34-17-19-8-6-18(7-9-19)14-28-12-2-3-21(31)15-28;30-20-10-12-28(13-11-20)15-18-4-6-19(7-5-18)17-34-26-3-1-2-22-23(26)16-29(27(22)33)24-9-8-21(31)14-25(24)32;;/h4-10,23,27H,11-20H2,1-3H3;3-9,23,27H,2,10-20H2,1H3;4,7-12,19-20,26H,3,5-6,13-18H2,1-2H3;1-7,20,24H,8-17H2;1,4-9,24H,2-3,10-17H2;1-7,20,24,30H,8-17H2;2*1H/t;;19-,20+,26?
• InChIKey: SGMIASFFKBTHEN-KRDIMUFUSA-N
• XLogP: 25.48
• TPSA: 448.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2992.42
LogP ≤ 5	25.48
H-Bond Donors ≤ 5	1
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 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride?

The IUPAC name of 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride (CID 158553276) is 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride.

What is the SMILES notation for 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride?

The canonical SMILES for 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]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.CCOCC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2)CC1.C[C@@H]1CCC[C@H](C)N1Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.Cl.Cl.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(O)CC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCC(=O)C5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride?

The InChIKey is SGMIASFFKBTHEN-KRDIMUFUSA-N. The full InChI is InChI=1S/C31H38N2O4.C30H36N2O5.C29H34N2O4.C28H29F3N2O4.C27H28N2O5.C27H30N2O5.2ClH/c1-31(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;1-2-36-19-23-12-14-31(15-13-23)17-21-6-8-22(9-7-21)20-37-29-5-3-4-25-26(29)18-32(30(25)35)27-11-10-24(33)16-28(27)34;1-19-5-3-6-20(2)30(19)16-21-9-11-22(12-10-21)18-35-28-8-4-7-24-25(28)17-31(29(24)34)26-14-13-23(32)15-27(26)33;29-28(30,31)20-10-12-32(13-11-20)15-18-4-6-19(7-5-18)17-37-26-3-1-2-22-23(26)16-33(27(22)36)24-9-8-21(34)14-25(24)35;30-20-10-11-24(25(32)13-20)29-16-23-22(27(29)33)4-1-5-26(23)34-17-19-8-6-18(7-9-19)14-28-12-2-3-21(31)15-28;30-20-10-12-28(13-11-20)15-18-4-6-19(7-5-18)17-34-26-3-1-2-22-23(26)16-29(27(22)33)24-9-8-21(31)14-25(24)32;;/h4-10,23,27H,11-20H2,1-3H3;3-9,23,27H,2,10-20H2,1H3;4,7-12,19-20,26H,3,5-6,13-18H2,1-2H3;1-7,20,24H,8-17H2;1,4-9,24H,2-3,10-17H2;1-7,20,24,30H,8-17H2;2*1H/t;;19-,20+,26?;;;;;.

What are the key properties of 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride?

4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride has a molecular weight of 2992.42 g/mol, XLogP of 25.48, 39 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[[4-(ethoxymethyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[(3-oxopiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;dihydrochloride is sourced from PubChem (CID 158553276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).