5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H33N3O3 — CID 78522812

About 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78522812) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78522812
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(COc1ccccc1)N1CC2CC(C1)c1ccc(NCC3CCCCC3)c(=O)n1C2
• InChI: InChI=1S/C26H33N3O3/c30-25(18-32-22-9-5-2-6-10-22)28-15-20-13-21(17-28)24-12-11-23(26(31)29(24)16-20)27-14-19-7-3-1-4-8-19/h2,5-6,9-12,19-21,27H,1,3-4,7-8,13-18H2
• InChIKey: SXKRQEWVKJGDAR-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78522812) is 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(COc1ccccc1)N1CC2CC(C1)c1ccc(NCC3CCCCC3)c(=O)n1C2.

What is the InChIKey of 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is SXKRQEWVKJGDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-25(18-32-22-9-5-2-6-10-22)28-15-20-13-21(17-28)24-12-11-23(26(31)29(24)16-20)27-14-19-7-3-1-4-8-19/h2,5-6,9-12,19-21,27H,1,3-4,7-8,13-18H2.

What are the key properties of 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 435.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclohexylmethylamino)-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78522812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).