3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26N4O3 — CID 167722996

About 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722996) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167722996
• Molecular Formula: C21H26N4O3
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.20
• IUPAC Name: 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CNC[C@H]4N[C@@H]5CC[C@H]4C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H26N4O3/c26-19-6-5-18(20(27)24-19)25-11-14-2-1-12(7-16(14)21(25)28)9-22-10-17-13-3-4-15(8-13)23-17/h1-2,7,13,15,17-18,22-23H,3-6,8-11H2,(H,24,26,27)/t13-,15+,17+,18?/m0/s1
• InChIKey: MISYBYBWGXYRKS-SUZORAIBSA-N
• XLogP: 0.68
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• 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-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722996) is 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNC[C@H]4N[C@@H]5CC[C@H]4C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MISYBYBWGXYRKS-SUZORAIBSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-6-5-18(20(27)24-19)25-11-14-2-1-12(7-16(14)21(25)28)9-22-10-17-13-3-4-15(8-13)23-17/h1-2,7,13,15,17-18,22-23H,3-6,8-11H2,(H,24,26,27)/t13-,15+,17+,18?/m0/s1.

What are the key properties of 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).