3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 146599325

About 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione

3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (PubChem CID 146599325) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• PubChem CID: 146599325
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
• SMILES: CNCCC1CCN(c2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C21H28N4O4/c1-22-10-7-14-8-11-24(12-9-14)17-4-2-3-15-16(17)13-25(29,21(15)28)18-5-6-19(26)23-20(18)27/h2-4,14,18,22H,5-13H2,1H3,(H,23,26,27)
• InChIKey: XIGVHRUAOAFECE-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
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-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione (CID 146599325) is 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is CNCCC1CCN(c2cccc3c2C[N+]([O-])(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

The InChIKey is XIGVHRUAOAFECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-22-10-7-14-8-11-24(12-9-14)17-4-2-3-15-16(17)13-25(29,21(15)28)18-5-6-19(26)23-20(18)27/h2-4,14,18,22H,5-13H2,1H3,(H,23,26,27).

What are the key properties of 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione?

3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146599325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).