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

C20H22N6O4 — CID 167799972

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

3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167799972) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167799972
• Molecular Formula: C20H22N6O4
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-n4cc(CN5CCOCC5)nn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H22N6O4/c27-18-4-3-17(19(28)21-18)25-10-13-9-15(1-2-16(13)20(25)29)26-12-14(22-23-26)11-24-5-7-30-8-6-24/h1-2,9,12,17H,3-8,10-11H2,(H,21,27,28)
• InChIKey: SWWAFWUWXYBZDV-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	1
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-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167799972) is 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-n4cc(CN5CCOCC5)nn4)ccc3C2=O)C(=O)N1.

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

The InChIKey is SWWAFWUWXYBZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c27-18-4-3-17(19(28)21-18)25-10-13-9-15(1-2-16(13)20(25)29)26-12-14(22-23-26)11-24-5-7-30-8-6-24/h1-2,9,12,17H,3-8,10-11H2,(H,21,27,28).

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

3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 410.43 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(morpholin-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167799972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).