6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H41ClN4O4 — CID 4576973

About 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4576973) has the molecular formula C31H41ClN4O4 and a molecular weight of 569.15 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 4576973
• Molecular Formula: C31H41ClN4O4
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.28
• IUPAC Name: 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC1CCCC(NC(=O)C2N(CCCN3CCCC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C
• InChI: InChI=1S/C31H41ClN4O4/c1-19-7-5-8-23(20(19)2)34-29(38)27-31-14-13-24(40-31)25(28(37)33-22-11-9-21(32)10-12-22)26(31)30(39)36(27)18-6-17-35-15-3-4-16-35/h9-14,19-20,23-27H,3-8,15-18H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: BXOSMENZWDQMHX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.15
LogP ≤ 5	3.86
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-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4576973) is 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC1CCCC(NC(=O)C2N(CCCN3CCCC3)C(=O)C3C(C(=O)Nc4ccc(Cl)cc4)C4C=CC32O4)C1C.

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

The InChIKey is BXOSMENZWDQMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O4/c1-19-7-5-8-23(20(19)2)34-29(38)27-31-14-13-24(40-31)25(28(37)33-22-11-9-21(32)10-12-22)26(31)30(39)36(27)18-6-17-35-15-3-4-16-35/h9-14,19-20,23-27H,3-8,15-18H2,1-2H3,(H,33,37)(H,34,38).

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

6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 569.15 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-chlorophenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(3-pyrrolidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4576973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).