3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C29H35N5O4 — CID 163544886

About 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163544886) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163544886
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(n1cc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1)C12CC3CCCC(C1)C(C3)C2
• InChI: InChI=1S/C29H35N5O4/c1-17(29-11-18-4-2-5-19(12-29)20(10-18)13-29)34-14-21(31-32-34)16-38-25-7-3-6-22-23(25)15-33(28(22)37)24-8-9-26(35)30-27(24)36/h3,6-7,14,17-20,24H,2,4-5,8-13,15-16H2,1H3,(H,30,35,36)
• InChIKey: FEESBBGWGDRWJG-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.79
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-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163544886) is 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is CC(n1cc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nn1)C12CC3CCCC(C1)C(C3)C2.

What is the InChIKey of 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FEESBBGWGDRWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-17(29-11-18-4-2-5-19(12-29)20(10-18)13-29)34-14-21(31-32-34)16-38-25-7-3-6-22-23(25)15-33(28(22)37)24-8-9-26(35)30-27(24)36/h3,6-7,14,17-20,24H,2,4-5,8-13,15-16H2,1H3,(H,30,35,36).

What are the key properties of 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 517.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-7-[[1-[1-(1-tricyclo[5.3.1.03,9]undecanyl)ethyl]triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163544886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).