3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167736178

About 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167736178) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167736178
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NC1CCC2CN(Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2C1
• InChI: InChI=1S/C22H28N4O3/c23-16-5-4-13-9-25(11-15(13)8-16)10-14-2-1-3-17-18(14)12-26(22(17)29)19-6-7-20(27)24-21(19)28/h1-3,13,15-16,19H,4-12,23H2,(H,24,27,28)
• InChIKey: VTORKUARUHUKCW-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	2
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-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167736178) is 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1CCC2CN(Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2C1.

What is the InChIKey of 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VTORKUARUHUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-16-5-4-13-9-25(11-15(13)8-16)10-14-2-1-3-17-18(14)12-26(22(17)29)19-6-7-20(27)24-21(19)28/h1-3,13,15-16,19H,4-12,23H2,(H,24,27,28).

What are the key properties of 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167736178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).