1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C26H36N2O2 — CID 133066302

About 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133066302) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• PubChem CID: 133066302
• Molecular Formula: C26H36N2O2
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.28
• IUPAC Name: 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
• SMILES: CC(=O)N1CCCCCCN(Cc2cc(C(C)(C)C)ccc2O)Cc2ccccc21
• InChI: InChI=1S/C26H36N2O2/c1-20(29)28-16-10-6-5-9-15-27(18-21-11-7-8-12-24(21)28)19-22-17-23(26(2,3)4)13-14-25(22)30/h7-8,11-14,17,30H,5-6,9-10,15-16,18-19H2,1-4H3
• InChIKey: BRDGLPJIACEJPA-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The IUPAC name of 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133066302) is 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

What is the SMILES notation for 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The canonical SMILES for 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCCCCN(Cc2cc(C(C)(C)C)ccc2O)Cc2ccccc21.

What is the InChIKey of 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

The InChIKey is BRDGLPJIACEJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-20(29)28-16-10-6-5-9-15-27(18-21-11-7-8-12-24(21)28)19-22-17-23(26(2,3)4)13-14-25(22)30/h7-8,11-14,17,30H,5-6,9-10,15-16,18-19H2,1-4H3.

What are the key properties of 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?

1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 408.59 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133066302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).