10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C22H24N2O5 — CID 3240326

About 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 3240326) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

• Compound Name: 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
• PubChem CID: 3240326
• Molecular Formula: C22H24N2O5
• Molecular Weight: 396.44 g/mol
• Exact Mass: 396.17
• IUPAC Name: 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
• SMILES: COc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1
• InChI: InChI=1S/C22H24N2O5/c1-22-13-17(16-5-3-4-6-18(16)29-22)19(21(27)24(22)11-12-25)20(26)23-14-7-9-15(28-2)10-8-14/h3-10,17,19,25H,11-13H2,1-2H3,(H,23,26)
• InChIKey: GAZFRBHNVWRJFX-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.44
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?

The IUPAC name of 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 3240326) is 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

What is the SMILES notation for 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?

The canonical SMILES for 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is COc1ccc(NC(=O)C2C(=O)N(CCO)C3(C)CC2c2ccccc2O3)cc1.

What is the InChIKey of 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?

The InChIKey is GAZFRBHNVWRJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22-13-17(16-5-3-4-6-18(16)29-22)19(21(27)24(22)11-12-25)20(26)23-14-7-9-15(28-2)10-8-14/h3-10,17,19,25H,11-13H2,1-2H3,(H,23,26).

What are the key properties of 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?

10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-hydroxyethyl)-N-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 3240326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).