(E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile

C28H33N3O3 — CID 51969504

About (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile

(E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 51969504) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile
• PubChem CID: 51969504
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2ccccn2)ccc1OCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
• InChI: InChI=1S/C28H33N3O3/c1-5-33-25-13-20(12-21(16-29)23-8-6-7-11-30-23)9-10-24(25)34-17-26(32)31-19-28(4)15-22(31)14-27(2,3)18-28/h6-13,22H,5,14-15,17-19H2,1-4H3/b21-12-/t22-,28-/m0/s1
• InChIKey: KKYLSUGHMCHASF-BGWMMQOTSA-N
• XLogP: 5.35
• TPSA: 75.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile?

The IUPAC name of (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile (CID 51969504) is (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile?

The canonical SMILES for (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccccn2)ccc1OCC(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2.

What is the InChIKey of (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile?

The InChIKey is KKYLSUGHMCHASF-BGWMMQOTSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-33-25-13-20(12-21(16-29)23-8-6-7-11-30-23)9-10-24(25)34-17-26(32)31-19-28(4)15-22(31)14-27(2,3)18-28/h6-13,22H,5,14-15,17-19H2,1-4H3/b21-12-/t22-,28-/m0/s1.

What are the key properties of (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile?

(E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 459.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-ethoxy-4-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy]phenyl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 51969504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).