2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C26H41N3O4 — CID 3220081

About 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220081) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3220081
• Molecular Formula: C26H41N3O4
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.31
• IUPAC Name: 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)CCN1C(=O)C2C(C(=O)NC3CCCCC3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C
• InChI: InChI=1S/C26H41N3O4/c1-16(2)12-15-29-20(22(31)28-24(3,4)5)26-14-13-25(6,33-26)18(19(26)23(29)32)21(30)27-17-10-8-7-9-11-17/h13-14,16-20H,7-12,15H2,1-6H3,(H,27,30)(H,28,31)
• InChIKey: OUEYSXIPPYPTFG-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220081) is 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-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-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)CCN1C(=O)C2C(C(=O)NC3CCCCC3)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C.

What is the InChIKey of 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is OUEYSXIPPYPTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-16(2)12-15-29-20(22(31)28-24(3,4)5)26-14-13-25(6,33-26)18(19(26)23(29)32)21(30)27-17-10-8-7-9-11-17/h13-14,16-20H,7-12,15H2,1-6H3,(H,27,30)(H,28,31).

What are the key properties of 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 459.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-6-N-cyclohexyl-7-methyl-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).