3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C113H129F3N14O18 — CID 159067553

About 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159067553) has the molecular formula C113H129F3N14O18 and a molecular weight of 2028.35 g/mol. Its IUPAC name is 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159067553
• Molecular Formula: C113H129F3N14O18
• Molecular Weight: 2028.35 g/mol
• Exact Mass: 2026.96
• IUPAC Name: 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)NC3=O)C4=O)cc2)CC1.CCCCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1=O.CCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1=O.C[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)NC1=O
• InChI: InChI=1S/C29H34N4O5.C29H35N3O4.C28H30F3N3O4.C27H30N4O5/c1-2-3-13-32-15-14-31(18-27(32)35)16-20-7-9-21(10-8-20)19-38-25-6-4-5-22-23(25)17-33(29(22)37)24-11-12-26(34)30-28(24)36;1-28(2)13-15-31(16-14-28)17-20-7-9-21(10-8-20)19-36-24-6-4-5-22-23(24)18-32(26(22)34)29(3)12-11-25(33)30-27(29)35;1-27(12-9-24(35)32-26(27)37)34-16-22-21(25(34)36)3-2-4-23(22)38-17-19-7-5-18(6-8-19)15-33-13-10-20(11-14-33)28(29,30)31;1-2-30-13-12-29(16-25(30)33)14-18-6-8-19(9-7-18)17-36-23-5-3-4-20-21(23)15-31(27(20)35)22-10-11-24(32)28-26(22)34/h4-10,24H,2-3,11-19H2,1H3,(H,30,34,36);4-10H,11-19H2,1-3H3,(H,30,33,35);2-8,20H,9-17H2,1H3,(H,32,35,37);3-9,22H,2,10-17H2,1H3,(H,28,32,34)/t;29-;27-;/m.00./s1
• InChIKey: JZGDGDBHLRREIR-JFYOHXIFSA-N
• XLogP: 12.39
• TPSA: 356.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.35
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159067553) is 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCN(Cc2ccc(COc3cccc4c3CN([C@@]3(C)CCC(=O)NC3=O)C4=O)cc2)CC1.CCCCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1=O.CCN1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1=O.C[C@]1(N2Cc3c(OCc4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cccc3C2=O)CCC(=O)NC1=O.

What is the InChIKey of 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JZGDGDBHLRREIR-JFYOHXIFSA-N. The full InChI is InChI=1S/C29H34N4O5.C29H35N3O4.C28H30F3N3O4.C27H30N4O5/c1-2-3-13-32-15-14-31(18-27(32)35)16-20-7-9-21(10-8-20)19-38-25-6-4-5-22-23(25)17-33(29(22)37)24-11-12-26(34)30-28(24)36;1-28(2)13-15-31(16-14-28)17-20-7-9-21(10-8-20)19-36-24-6-4-5-22-23(24)18-32(26(22)34)29(3)12-11-25(33)30-27(29)35;1-27(12-9-24(35)32-26(27)37)34-16-22-21(25(34)36)3-2-4-23(22)38-17-19-7-5-18(6-8-19)15-33-13-10-20(11-14-33)28(29,30)31;1-2-30-13-12-29(16-25(30)33)14-18-6-8-19(9-7-18)17-36-23-5-3-4-20-21(23)15-31(27(20)35)22-10-11-24(32)28-26(22)34/h4-10,24H,2-3,11-19H2,1H3,(H,30,34,36);4-10H,11-19H2,1-3H3,(H,30,33,35);2-8,20H,9-17H2,1H3,(H,32,35,37);3-9,22H,2,10-17H2,1H3,(H,28,32,34)/t;29-;27-;/m.00./s1.

What are the key properties of 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 2028.35 g/mol, XLogP of 12.39, 28 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(4-butyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3-methylpiperidine-2,6-dione;3-[7-[[4-[(4-ethyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-methyl-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).