2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H46N4O4 — CID 24793789

About 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 24793789) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 24793789
• Molecular Formula: C32H46N4O4
• Molecular Weight: 550.74 g/mol
• Exact Mass: 550.35
• IUPAC Name: 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN(CC)CCCN1C(=O)C2C(C(=O)Nc3ccc(C(C)C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C32H46N4O4/c1-5-35(6-2)19-10-20-36-28(30(38)34-23-11-8-7-9-12-23)32-18-17-25(40-32)26(27(32)31(36)39)29(37)33-24-15-13-22(14-16-24)21(3)4/h13-18,21,23,25-28H,5-12,19-20H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: IJDZWOZVFYPJIB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 24793789) is 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CC)CCCN1C(=O)C2C(C(=O)Nc3ccc(C(C)C)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is IJDZWOZVFYPJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-5-35(6-2)19-10-20-36-28(30(38)34-23-11-8-7-9-12-23)32-18-17-25(40-32)26(27(32)31(36)39)29(37)33-24-15-13-22(14-16-24)21(3)4/h13-18,21,23,25-28H,5-12,19-20H2,1-4H3,(H,33,37)(H,34,38).

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

2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.74 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 24793789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).