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

C27H33Cl2N3O5 — CID 46503925

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

2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503925) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503925
• Molecular Formula: C27H33Cl2N3O5
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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(Cl)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H33Cl2N3O5/c1-2-36-14-6-13-32-23(25(34)30-16-7-4-3-5-8-16)27-12-11-20(37-27)21(22(27)26(32)35)24(33)31-17-9-10-18(28)19(29)15-17/h9-12,15-16,20-23H,2-8,13-14H2,1H3,(H,30,34)(H,31,33)
• InChIKey: GYGIGGRRZOYMQS-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	3.96
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 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503925) is 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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(Cl)c(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is GYGIGGRRZOYMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-2-36-14-6-13-32-23(25(34)30-16-7-4-3-5-8-16)27-12-11-20(37-27)21(22(27)26(32)35)24(33)31-17-9-10-18(28)19(29)15-17/h9-12,15-16,20-23H,2-8,13-14H2,1H3,(H,30,34)(H,31,33).

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

2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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 550.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-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 46503925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).