3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N4O3 — CID 167720797

About 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167720797) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167720797
• Molecular Formula: C20H24N4O3
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.18
• IUPAC Name: 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CNC[C@@H]4[C@@H]5CN[C@H]4C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H24N4O3/c25-18-4-3-17(19(26)23-18)24-10-12-2-1-11(5-14(12)20(24)27)7-21-9-15-13-6-16(15)22-8-13/h1-2,5,13,15-17,21-22H,3-4,6-10H2,(H,23,25,26)/t13-,15+,16-,17?/m0/s1
• InChIKey: QQCAVFNEVMRIHW-FZVDNZMDSA-N
• XLogP: 0.15
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	0.15
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-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167720797) is 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNC[C@@H]4[C@@H]5CN[C@H]4C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QQCAVFNEVMRIHW-FZVDNZMDSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-18-4-3-17(19(26)23-18)24-10-12-2-1-11(5-14(12)20(24)27)7-21-9-15-13-6-16(15)22-8-13/h1-2,5,13,15-17,21-22H,3-4,6-10H2,(H,23,25,26)/t13-,15+,16-,17?/m0/s1.

What are the key properties of 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167720797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).