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

C32H36ClN3O4 — CID 4682623

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

3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4682623) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 4682623
• Molecular Formula: C32H36ClN3O4
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.24
• IUPAC Name: 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-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(Cc2ccccc2)C4C(=O)NC2CCCC(C)C2C)cc1Cl
• InChI: InChI=1S/C32H36ClN3O4/c1-18-8-7-11-24(20(18)3)35-30(38)28-32-15-14-25(40-32)26(29(37)34-22-13-12-19(2)23(33)16-22)27(32)31(39)36(28)17-21-9-5-4-6-10-21/h4-6,9-10,12-16,18,20,24-28H,7-8,11,17H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: VRSPQYNNMUQYIC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	4.88
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-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4682623) is 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-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(Cc2ccccc2)C4C(=O)NC2CCCC(C)C2C)cc1Cl.

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

The InChIKey is VRSPQYNNMUQYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-18-8-7-11-24(20(18)3)35-30(38)28-32-15-14-25(40-32)26(29(37)34-22-13-12-19(2)23(33)16-22)27(32)31(39)36(28)17-21-9-5-4-6-10-21/h4-6,9-10,12-16,18,20,24-28H,7-8,11,17H2,1-3H3,(H,34,37)(H,35,38).

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

3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 562.11 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4682623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).