2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H37N3O4 — CID 4197296

About 2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4197296) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-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-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 4197296
• Molecular Formula: C32H37N3O4
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.28
• IUPAC Name: 2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C(C)c2ccccc2)C4C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C32H37N3O4/c1-19-16-20(2)18-24(17-19)34-29(36)26-25-14-15-32(39-25)27(26)31(38)35(21(3)22-10-6-4-7-11-22)28(32)30(37)33-23-12-8-5-9-13-23/h4,6-7,10-11,14-18,21,23,25-28H,5,8-9,12-13H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: BPKXSLQNBCSBJJ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.60
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-(3,5-dimethylphenyl)-4-oxo-3-(1-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-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4197296) is 2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-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-(3,5-dimethylphenyl)-4-oxo-3-(1-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-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(C(C)c2ccccc2)C4C(=O)NC2CCCCC2)c1.

What is the InChIKey of 2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is BPKXSLQNBCSBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-19-16-20(2)18-24(17-19)34-29(36)26-25-14-15-32(39-25)27(26)31(38)35(21(3)22-10-6-4-7-11-22)28(32)30(37)33-23-12-8-5-9-13-23/h4,6-7,10-11,14-18,21,23,25-28H,5,8-9,12-13H2,1-3H3,(H,33,37)(H,34,36).

What are the key properties of 2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.60, 6 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-(3,5-dimethylphenyl)-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4197296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).