3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C33H38ClN3O4 — CID 46504068

About 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504068) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46504068
• Molecular Formula: C33H38ClN3O4
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccc(Cl)cc2)C4C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C33H38ClN3O4/c1-20(2)22-10-14-25(15-11-22)35-30(38)27-26-16-18-33(41-26)28(27)32(40)37(19-17-21-8-12-23(34)13-9-21)29(33)31(39)36-24-6-4-3-5-7-24/h8-16,18,20,24,26-29H,3-7,17,19H2,1-2H3,(H,35,38)(H,36,39)
• InChIKey: SKBNRPIOERGISB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	5.24
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 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504068) is 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCc2ccc(Cl)cc2)C4C(=O)NC2CCCCC2)cc1.

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

The InChIKey is SKBNRPIOERGISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-20(2)22-10-14-25(15-11-22)35-30(38)27-26-16-18-33(41-26)28(27)32(40)37(19-17-21-8-12-23(34)13-9-21)29(33)31(39)36-24-6-4-3-5-7-24/h8-16,18,20,24,26-29H,3-7,17,19H2,1-2H3,(H,35,38)(H,36,39).

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

3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 576.14 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chlorophenyl)ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).