4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H29NO5Si — CID 102457166

IUPAC4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCO[Si](CCCN1C(=O)C2C3C=CC(C3)C2C1=O)(OCC)OCC
InChIInChI=1S/C18H29NO5Si/c1-4-22-25(23-5-2,24-6-3)11-7-10-19-17(20)15-13-8-9-14(12-13)16(15)18(19)21/h8-9,13-16H,4-7,10-12H2,1-3H3
InChIKeyXZHGQORZJQFJPF-UHFFFAOYSA-N
MW367.52 g/mol
LogP2.23
Rot. Bonds10

About 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 102457166) has the molecular formula C18H29NO5Si and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID102457166
Molecular FormulaC18H29NO5Si
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCO[Si](CCCN1C(=O)C2C3C=CC(C3)C2C1=O)(OCC)OCC
InChIInChI=1S/C18H29NO5Si/c1-4-22-25(23-5-2,24-6-3)11-7-10-19-17(20)15-13-8-9-14(12-13)16(15)18(19)21/h8-9,13-16H,4-7,10-12H2,1-3H3
InChIKeyXZHGQORZJQFJPF-UHFFFAOYSA-N
XLogP2.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 102457166) is 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCO[Si](CCCN1C(=O)C2C3C=CC(C3)C2C1=O)(OCC)OCC.
What is the InChIKey of 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XZHGQORZJQFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5Si/c1-4-22-25(23-5-2,24-6-3)11-7-10-19-17(20)15-13-8-9-14(12-13)16(15)18(19)21/h8-9,13-16H,4-7,10-12H2,1-3H3.
What are the key properties of 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 367.52 g/mol, XLogP of 2.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-triethoxysilylpropyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 102457166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).