2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H42N4O5 — CID 24793652

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

2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 24793652) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-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-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 24793652
• Molecular Formula: C31H42N4O5
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.32
• IUPAC Name: 2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C31H42N4O5/c1-39-23-13-8-12-22(20-23)33-28(36)25-24-14-15-31(40-24)26(25)30(38)35(19-9-18-34-16-6-3-7-17-34)27(31)29(37)32-21-10-4-2-5-11-21/h8,12-15,20-21,24-27H,2-7,9-11,16-19H2,1H3,(H,32,37)(H,33,36)
• InChIKey: IOOKOVSIRAEBPQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-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-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 24793652) is 2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-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-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-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-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCCC2)c1.

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

The InChIKey is IOOKOVSIRAEBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-39-23-13-8-12-22(20-23)33-28(36)25-24-14-15-31(40-24)26(25)30(38)35(19-9-18-34-16-6-3-7-17-34)27(31)29(37)32-21-10-4-2-5-11-21/h8,12-15,20-21,24-27H,2-7,9-11,16-19H2,1H3,(H,32,37)(H,33,36).

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

2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.70 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 24793652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).