3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H24N6O3 — CID 167947567

About 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167947567) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167947567
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1CCCC(c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)C1
• InChI: InChI=1S/C21H24N6O3/c1-25-8-2-3-13(10-25)17-12-27(24-23-17)15-4-5-16-14(9-15)11-26(21(16)30)18-6-7-19(28)22-20(18)29/h4-5,9,12-13,18H,2-3,6-8,10-11H2,1H3,(H,22,28,29)
• InChIKey: DQNDBLFPSCNLQS-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167947567) is 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCCC(c2cn(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)C1.

What is the InChIKey of 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DQNDBLFPSCNLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-25-8-2-3-13(10-25)17-12-27(24-23-17)15-4-5-16-14(9-15)11-26(21(16)30)18-6-7-19(28)22-20(18)29/h4-5,9,12-13,18H,2-3,6-8,10-11H2,1H3,(H,22,28,29).

What are the key properties of 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 408.46 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(1-methylpiperidin-3-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167947567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).