5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O5 — CID 167741759

About 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167741759) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167741759
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: NC12CCC(CNCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)(C1)OC2
• InChI: InChI=1S/C21H24N4O5/c22-20-5-6-21(9-20,30-11-20)10-23-8-12-1-2-13-14(7-12)19(29)25(18(13)28)15-3-4-16(26)24-17(15)27/h1-2,7,15,23H,3-6,8-11,22H2,(H,24,26,27)
• InChIKey: RMXBRNIFJSRRIA-UHFFFAOYSA-N
• XLogP: -0.17
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167741759) is 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC12CCC(CNCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)(C1)OC2.

What is the InChIKey of 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is RMXBRNIFJSRRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c22-20-5-6-21(9-20,30-11-20)10-23-8-12-1-2-13-14(7-12)19(29)25(18(13)28)15-3-4-16(26)24-17(15)27/h1-2,7,15,23H,3-6,8-11,22H2,(H,24,26,27).

What are the key properties of 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 412.45 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167741759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).