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

C19H20N6O4 — CID 167858573

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

3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167858573) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167858573
• Molecular Formula: C19H20N6O4
• Molecular Weight: 396.41 g/mol
• Exact Mass: 396.15
• IUPAC Name: 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-n4cc(C5COCCN5)nn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C19H20N6O4/c26-17-4-3-16(18(27)21-17)24-8-11-7-12(1-2-13(11)19(24)28)25-9-14(22-23-25)15-10-29-6-5-20-15/h1-2,7,9,15-16,20H,3-6,8,10H2,(H,21,26,27)
• InChIKey: VYWRMSPMAPDHGH-UHFFFAOYSA-N
• XLogP: -0.31
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.41
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167858573) is 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-n4cc(C5COCCN5)nn4)ccc3C2=O)C(=O)N1.

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

The InChIKey is VYWRMSPMAPDHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c26-17-4-3-16(18(27)21-17)24-8-11-7-12(1-2-13(11)19(24)28)25-9-14(22-23-25)15-10-29-6-5-20-15/h1-2,7,9,15-16,20H,3-6,8,10H2,(H,21,26,27).

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

3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.41 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-morpholin-3-yltriazol-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167858573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).