N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide

C25H24N4O4 — CID 78452022

About N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide

N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide (PubChem CID 78452022) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
• PubChem CID: 78452022
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)CC1CC2CN(C(=O)COc2ccccc2)C1)c1ccncc1
• InChI: InChI=1S/C25H24N4O4/c30-23(16-33-20-4-2-1-3-5-20)28-13-17-12-19(15-28)22-7-6-21(25(32)29(22)14-17)27-24(31)18-8-10-26-11-9-18/h1-11,17,19H,12-16H2,(H,27,31)
• InChIKey: UQJMDYKQMPWVMF-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide?

The IUPAC name of N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide (CID 78452022) is N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide is O=C(Nc1ccc2n(c1=O)CC1CC2CN(C(=O)COc2ccccc2)C1)c1ccncc1.

What is the InChIKey of N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide?

The InChIKey is UQJMDYKQMPWVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-23(16-33-20-4-2-1-3-5-20)28-13-17-12-19(15-28)22-7-6-21(25(32)29(22)14-17)27-24(31)18-8-10-26-11-9-18/h1-11,17,19H,12-16H2,(H,27,31).

What are the key properties of N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide?

N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 78452022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).