3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C23H25N5O3 — CID 167717903

About 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717903) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167717903
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CN4CCNC(c5cccnc5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H25N5O3/c29-21-6-5-20(22(30)26-21)28-13-17-4-3-15(10-18(17)23(28)31)12-27-9-8-25-19(14-27)16-2-1-7-24-11-16/h1-4,7,10-11,19-20,25H,5-6,8-9,12-14H2,(H,26,29,30)
• InChIKey: IVABEMZOWYHFNA-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717903) is 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN4CCNC(c5cccnc5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IVABEMZOWYHFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-21-6-5-20(22(30)26-21)28-13-17-4-3-15(10-18(17)23(28)31)12-27-9-8-25-19(14-27)16-2-1-7-24-11-16/h1-4,7,10-11,19-20,25H,5-6,8-9,12-14H2,(H,26,29,30).

What are the key properties of 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-[(3-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).