6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H36ClN3O5 — CID 4131437

About 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4131437) has the molecular formula C29H36ClN3O5 and a molecular weight of 542.08 g/mol. Its IUPAC name is 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 4131437
• Molecular Formula: C29H36ClN3O5
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.23
• IUPAC Name: 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(CC3CCCO3)C(=O)C3C(C(=O)Nc4cccc(Cl)c4)C4C=CC32O4)C1C
• InChI: InChI=1S/C29H36ClN3O5/c1-16-6-3-10-21(17(16)2)32-27(35)25-29-12-11-22(38-29)23(26(34)31-19-8-4-7-18(30)14-19)24(29)28(36)33(25)15-20-9-5-13-37-20/h4,7-8,11-12,14,16-17,20-25H,3,5-6,9-10,13,15H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: QAHPCSQTAZYROO-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4131437) is 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(CC3CCCO3)C(=O)C3C(C(=O)Nc4cccc(Cl)c4)C4C=CC32O4)C1C.

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

The InChIKey is QAHPCSQTAZYROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5/c1-16-6-3-10-21(17(16)2)32-27(35)25-29-12-11-22(38-29)23(26(34)31-19-8-4-7-18(30)14-19)24(29)28(36)33(25)15-20-9-5-13-37-20/h4,7-8,11-12,14,16-17,20-25H,3,5-6,9-10,13,15H2,1-2H3,(H,31,34)(H,32,35).

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

6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 542.08 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4131437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).