N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide

C25H24N4O4 — CID 11887498

About N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide

N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide (PubChem CID 11887498) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide
• PubChem CID: 11887498
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccnc2)C1
• InChI: InChI=1S/C25H24N4O4/c30-23(16-33-20-6-2-1-3-7-20)27-21-8-9-22-19-11-17(14-29(22)25(21)32)13-28(15-19)24(31)18-5-4-10-26-12-18/h1-10,12,17,19H,11,13-16H2,(H,27,30)/t17-,19+/m0/s1
• InChIKey: XGCICOUTNXTPEQ-PKOBYXMFSA-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-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide?

The IUPAC name of N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide (CID 11887498) is N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide?

The canonical SMILES for N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2cccnc2)C1.

What is the InChIKey of N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide?

The InChIKey is XGCICOUTNXTPEQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H24N4O4/c30-23(16-33-20-6-2-1-3-7-20)27-21-8-9-22-19-11-17(14-29(22)25(21)32)13-28(15-19)24(31)18-5-4-10-26-12-18/h1-10,12,17,19H,11,13-16H2,(H,27,30)/t17-,19+/m0/s1.

What are the key properties of N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide?

N-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide 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-[(1R,9S)-6-oxo-11-(pyridine-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenoxyacetamide is sourced from PubChem (CID 11887498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).