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

C27H34BrN3O5 — CID 46504012

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

6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504012) has the molecular formula C27H34BrN3O5 and a molecular weight of 560.49 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46504012
• Molecular Formula: C27H34BrN3O5
• Molecular Weight: 560.49 g/mol
• Exact Mass: 559.17
• IUPAC Name: 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCOCCCN1C(=O)C2C(C(=O)Nc3ccc(Br)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H34BrN3O5/c1-2-35-16-6-15-31-23(25(33)30-18-7-4-3-5-8-18)27-14-13-20(36-27)21(22(27)26(31)34)24(32)29-19-11-9-17(28)10-12-19/h9-14,18,20-23H,2-8,15-16H2,1H3,(H,29,32)(H,30,33)
• InChIKey: YNXVEWOOKCOBJO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504012) is 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOCCCN1C(=O)C2C(C(=O)Nc3ccc(Br)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is YNXVEWOOKCOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN3O5/c1-2-35-16-6-15-31-23(25(33)30-18-7-4-3-5-8-18)27-14-13-20(36-27)21(22(27)26(31)34)24(32)29-19-11-9-17(28)10-12-19/h9-14,18,20-23H,2-8,15-16H2,1H3,(H,29,32)(H,30,33).

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

6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 560.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-bromophenyl)-2-N-cyclohexyl-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).