3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167735173

About 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735173) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167735173
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CNC45CCC(CNC4)C5)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H26N4O3/c26-18-5-4-17(19(27)24-18)25-11-16-14(2-1-3-15(16)20(25)28)10-23-21-7-6-13(8-21)9-22-12-21/h1-3,13,17,22-23H,4-12H2,(H,24,26,27)
• InChIKey: VUZYNRYYMZTTGY-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735173) is 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNC45CCC(CNC4)C5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VUZYNRYYMZTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-18-5-4-17(19(27)24-18)25-11-16-14(2-1-3-15(16)20(25)28)10-23-21-7-6-13(8-21)9-22-12-21/h1-3,13,17,22-23H,4-12H2,(H,24,26,27).

What are the key properties of 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).