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

C25H37N3O4 — CID 3220158

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

2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220158) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3220158
• Molecular Formula: C25H37N3O4
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.28
• IUPAC Name: 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: C=CCN1C(=O)C2C(C(=O)NC3CCCCC3C)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C
• InChI: InChI=1S/C25H37N3O4/c1-7-14-28-19(21(30)27-23(3,4)5)25-13-12-24(6,32-25)17(18(25)22(28)31)20(29)26-16-11-9-8-10-15(16)2/h7,12-13,15-19H,1,8-11,14H2,2-6H3,(H,26,29)(H,27,30)
• InChIKey: HFRKEIRSJBYMLJ-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	2.32
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-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220158) is 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-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-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C=CCN1C(=O)C2C(C(=O)NC3CCCCC3C)C3(C)C=CC2(O3)C1C(=O)NC(C)(C)C.

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

The InChIKey is HFRKEIRSJBYMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-7-14-28-19(21(30)27-23(3,4)5)25-13-12-24(6,32-25)17(18(25)22(28)31)20(29)26-16-11-9-8-10-15(16)2/h7,12-13,15-19H,1,8-11,14H2,2-6H3,(H,26,29)(H,27,30).

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

2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 443.59 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-7-methyl-6-N-(2-methylcyclohexyl)-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).