5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167716806

About 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167716806) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167716806
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(CNC4CCNC5CCC54)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H24N4O4/c26-18-6-5-17(19(27)24-18)25-20(28)12-2-1-11(9-14(12)21(25)29)10-23-16-7-8-22-15-4-3-13(15)16/h1-2,9,13,15-17,22-23H,3-8,10H2,(H,24,26,27)
• InChIKey: NBTQUSSYFUPBKN-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
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 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167716806) is 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CCNC5CCC54)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is NBTQUSSYFUPBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-18-6-5-17(19(27)24-18)25-20(28)12-2-1-11(9-14(12)21(25)29)10-23-16-7-8-22-15-4-3-13(15)16/h1-2,9,13,15-17,22-23H,3-8,10H2,(H,24,26,27).

What are the key properties of 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167716806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).