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

C29H39N3O5 — CID 22421508

About 2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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-dimethylphenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 22421508) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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-dimethylphenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 22421508
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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(C)c(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C29H39N3O5/c1-4-36-16-8-15-32-25(27(34)30-20-9-6-5-7-10-20)29-14-13-22(37-29)23(24(29)28(32)35)26(33)31-21-12-11-18(2)19(3)17-21/h11-14,17,20,22-25H,4-10,15-16H2,1-3H3,(H,30,34)(H,31,33)
• InChIKey: ZZSNZBVVUNKZBF-UHFFFAOYSA-N
• XLogP: 3.27
• 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	509.65
LogP ≤ 5	3.27
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-dimethylphenyl)-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-dimethylphenyl)-3-(3-ethoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 22421508) is 2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-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(C)c(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is ZZSNZBVVUNKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-36-16-8-15-32-25(27(34)30-20-9-6-5-7-10-20)29-14-13-22(37-29)23(24(29)28(32)35)26(33)31-21-12-11-18(2)19(3)17-21/h11-14,17,20,22-25H,4-10,15-16H2,1-3H3,(H,30,34)(H,31,33).

What are the key properties of 2-N-cyclohexyl-6-N-(3,4-dimethylphenyl)-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-dimethylphenyl)-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 509.65 g/mol, XLogP of 3.27, 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-dimethylphenyl)-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 22421508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).