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

C33H46N4O5 — CID 24789657

About 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-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-(2,3-dimethylcyclohexyl)-6-N-(4-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 24789657) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-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-(2,3-dimethylcyclohexyl)-6-N-(4-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: 24789657
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCC(C)C2C)cc1
• InChI: InChI=1S/C33H46N4O5/c1-21-9-7-10-25(22(21)2)35-31(39)29-33-16-15-26(42-33)27(30(38)34-23-11-13-24(41-3)14-12-23)28(33)32(40)37(29)20-8-19-36-17-5-4-6-18-36/h11-16,21-22,25-29H,4-10,17-20H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: XUAIVTBWCMRDPC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	3.60
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-(2,3-dimethylcyclohexyl)-6-N-(4-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-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 24789657) is 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-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-(2,3-dimethylcyclohexyl)-6-N-(4-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-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCCN2CCCCC2)C4C(=O)NC2CCCC(C)C2C)cc1.

What is the InChIKey of 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-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 XUAIVTBWCMRDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-21-9-7-10-25(22(21)2)35-31(39)29-33-16-15-26(42-33)27(30(38)34-23-11-13-24(41-3)14-12-23)28(33)32(40)37(29)20-8-19-36-17-5-4-6-18-36/h11-16,21-22,25-29H,4-10,17-20H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-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-(2,3-dimethylcyclohexyl)-6-N-(4-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 578.75 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,3-dimethylcyclohexyl)-6-N-(4-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 24789657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).