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

C31H42N4O6 — CID 46504091

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

6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504091) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46504091
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-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(CCCN2CCOCC2)C4C(=O)NC2CCCCC2C)c1
• InChI: InChI=1S/C31H42N4O6/c1-20-7-3-4-10-23(20)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-8-5-9-22(19-21)39-2)26(31)30(38)35(27)14-6-13-34-15-17-40-18-16-34/h5,8-9,11-12,19-20,23-27H,3-4,6-7,10,13-18H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: LRNBJBIMPKJWFP-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504091) is 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-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-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-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(CCCN2CCOCC2)C4C(=O)NC2CCCCC2C)c1.

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

The InChIKey is LRNBJBIMPKJWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-20-7-3-4-10-23(20)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-8-5-9-22(19-21)39-2)26(31)30(38)35(27)14-6-13-34-15-17-40-18-16-34/h5,8-9,11-12,19-20,23-27H,3-4,6-7,10,13-18H2,1-2H3,(H,32,36)(H,33,37).

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

6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 566.70 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46504091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).