N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide

C28H33N5O5 — CID 130312168

About N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide

N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 130312168) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 130312168
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide
• SMILES: CC(=O)NC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)N(N)C3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C28H33N5O5/c1-18(34)30-21-11-13-31(14-12-21)15-19-5-7-20(8-6-19)17-38-25-4-2-3-22-23(25)16-32(27(22)36)24-9-10-26(35)33(29)28(24)37/h2-8,21,24H,9-17,29H2,1H3,(H,30,34)
• InChIKey: SAAHFJAXPKHACM-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide (CID 130312168) is N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)N(N)C3=O)C4=O)cc2)CC1.

What is the InChIKey of N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide?

The InChIKey is SAAHFJAXPKHACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-18(34)30-21-11-13-31(14-12-21)15-19-5-7-20(8-6-19)17-38-25-4-2-3-22-23(25)16-32(27(22)36)24-9-10-26(35)33(29)28(24)37/h2-8,21,24H,9-17,29H2,1H3,(H,30,34).

What are the key properties of N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide?

N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 519.60 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[[2-(1-amino-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 130312168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).