2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H38N4O5 — CID 3220147

About 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 3220147) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-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-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 3220147
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cc(NC(=O)C2C3C(=O)N(c4ccc(C5CCCCC5)cc4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1
• InChI: InChI=1S/C31H38N4O5/c1-18-17-22(34-39-18)32-26(36)23-24-28(38)35(21-13-11-20(12-14-21)19-9-7-6-8-10-19)25(27(37)33-29(2,3)4)31(24)16-15-30(23,5)40-31/h11-17,19,23-25H,6-10H2,1-5H3,(H,33,37)(H,32,34,36)
• InChIKey: YQVPVMDKMYDRSY-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 113.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.63
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-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-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-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 3220147) is 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-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-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-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-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(NC(=O)C2C3C(=O)N(c4ccc(C5CCCCC5)cc4)C(C(=O)NC(C)(C)C)C34C=CC2(C)O4)no1.

What is the InChIKey of 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is YQVPVMDKMYDRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-18-17-22(34-39-18)32-26(36)23-24-28(38)35(21-13-11-20(12-14-21)19-9-7-6-8-10-19)25(27(37)33-29(2,3)4)31(24)16-15-30(23,5)40-31/h11-17,19,23-25H,6-10H2,1-5H3,(H,33,37)(H,32,34,36).

What are the key properties of 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 546.67 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-3-(4-cyclohexylphenyl)-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 3220147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).