3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C18H22N4O4 — CID 146599214

About 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 146599214) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 146599214
• Molecular Formula: C18H22N4O4
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.16
• IUPAC Name: 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: CNC1CC(Nc2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C18H22N4O4/c1-19-10-7-11(8-10)20-14-4-2-3-12-13(14)9-22(26,18(12)25)15-5-6-16(23)21-17(15)24/h2-4,10-11,15,19-20H,5-9H2,1H3,(H,21,23,24)
• InChIKey: NSSJWSOTLUYOQL-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 110.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 146599214) is 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is CNC1CC(Nc2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is NSSJWSOTLUYOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-19-10-7-11(8-10)20-14-4-2-3-12-13(14)9-22(26,18(12)25)15-5-6-16(23)21-17(15)24/h2-4,10-11,15,19-20H,5-9H2,1H3,(H,21,23,24).

What are the key properties of 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 358.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[3-(methylamino)cyclobutyl]amino]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146599214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).