2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H35N3O4 — CID 22421545

About 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 22421545) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 22421545
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccccc2)C4C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C31H35N3O4/c1-20-12-14-23(15-13-20)32-28(35)25-24-16-18-31(38-24)26(25)30(37)34(19-17-21-8-4-2-5-9-21)27(31)29(36)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-16,18,22,24-27H,3,6-7,10-11,17,19H2,1H3,(H,32,35)(H,33,36)
• InChIKey: ULTONYVHPVGASH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 22421545) is 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccccc2)C4C(=O)NC2CCCCC2)cc1.

What is the InChIKey of 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ULTONYVHPVGASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-20-12-14-23(15-13-20)32-28(35)25-24-16-18-31(38-24)26(25)30(37)34(19-17-21-8-4-2-5-9-21)27(31)29(36)33-22-10-6-3-7-11-22/h2,4-5,8-9,12-16,18,22,24-27H,3,6-7,10-11,17,19H2,1H3,(H,32,35)(H,33,36).

What are the key properties of 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 513.64 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(4-methylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 22421545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).