3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H35FN4O4 — CID 140817476

About 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817476) has the molecular formula C29H35FN4O4 and a molecular weight of 529.66 g/mol. Its IUPAC name is 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817476
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.31
• IUPAC Name: 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(c1ccc(F)c(CNc2cccc3c2CN(C2([2H])C(=O)NC(=O)C([2H])([2H])C2([2H])[2H])C3=O)c1)N1CC(C)(C)OC(C)(C)C1
• InChI: InChI=1S/C29H35FN4O4/c1-28(2)16-33(17-29(3,4)38-28)14-18-8-9-22(30)19(12-18)13-31-23-7-5-6-20-21(23)15-34(27(20)37)24-10-11-25(35)32-26(24)36/h5-9,12,24,31H,10-11,13-17H2,1-4H3,(H,32,35,36)/i10D2,11D2,14D2,24D
• InChIKey: PPMRHKILPFETKW-YJGAUYIQSA-N
• XLogP: 3.59
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817476) is 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(c1ccc(F)c(CNc2cccc3c2CN(C2([2H])C(=O)NC(=O)C([2H])([2H])C2([2H])[2H])C3=O)c1)N1CC(C)(C)OC(C)(C)C1.

What is the InChIKey of 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PPMRHKILPFETKW-YJGAUYIQSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-28(2)16-33(17-29(3,4)38-28)14-18-8-9-22(30)19(12-18)13-31-23-7-5-6-20-21(23)15-34(27(20)37)24-10-11-25(35)32-26(24)36/h5-9,12,24,31H,10-11,13-17H2,1-4H3,(H,32,35,36)/i10D2,11D2,14D2,24D.

What are the key properties of 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 529.66 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5-pentadeuterio-5-[7-[[5-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).