3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H24N6O5 — CID 167883987

About 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167883987) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167883987
• Molecular Formula: C23H24N6O5
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.18
• IUPAC Name: 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC12CC(CCO1)N(C(=O)c1cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn1)C2
• InChI: InChI=1S/C23H24N6O5/c1-23-9-15(6-7-34-23)28(12-23)22(33)17-11-29(26-25-17)14-3-2-13-10-27(21(32)16(13)8-14)18-4-5-19(30)24-20(18)31/h2-3,8,11,15,18H,4-7,9-10,12H2,1H3,(H,24,30,31)
• InChIKey: BNWSMKOKYFDUAT-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	0.42
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-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167883987) is 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC12CC(CCO1)N(C(=O)c1cn(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)nn1)C2.

What is the InChIKey of 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BNWSMKOKYFDUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-23-9-15(6-7-34-23)28(12-23)22(33)17-11-29(26-25-17)14-3-2-13-10-27(21(32)16(13)8-14)18-4-5-19(30)24-20(18)31/h2-3,8,11,15,18H,4-7,9-10,12H2,1H3,(H,24,30,31).

What are the key properties of 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 464.48 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(1-methyl-2-oxa-6-azabicyclo[3.2.1]octane-6-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).