3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

C19H20N6O3 — CID 167771460

About 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167771460) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167771460
• Molecular Formula: C19H20N6O3
• Molecular Weight: 380.41 g/mol
• Exact Mass: 380.16
• IUPAC Name: 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(-n4cc(C5CCCN5)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C19H20N6O3/c26-17-6-5-16(18(27)21-17)24-9-11-3-4-12(8-13(11)19(24)28)25-10-15(22-23-25)14-2-1-7-20-14/h3-4,8,10,14,16,20H,1-2,5-7,9H2,(H,21,26,27)
• InChIKey: RVZHXSWKLDFPIG-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.41
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
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-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167771460) is 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C5CCCN5)nn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RVZHXSWKLDFPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c26-17-6-5-16(18(27)21-17)24-9-11-3-4-12(8-13(11)19(24)28)25-10-15(22-23-25)14-2-1-7-20-14/h3-4,8,10,14,16,20H,1-2,5-7,9H2,(H,21,26,27).

What are the key properties of 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 380.41 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167771460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).