N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide

C25H28N4O3 — CID 163645405

About N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide

N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 163645405) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide
• PubChem CID: 163645405
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide
• SMILES: C=C/C(=C\C)c1cc(Oc2ccc(NC(=O)NC(=O)C3CC4CCC3CC4)nc2)ccn1
• InChI: InChI=1S/C25H28N4O3/c1-3-17(4-2)22-14-19(11-12-26-22)32-20-9-10-23(27-15-20)28-25(31)29-24(30)21-13-16-5-7-18(21)8-6-16/h3-4,9-12,14-16,18,21H,1,5-8,13H2,2H3,(H2,27,28,29,30,31)/b17-4+
• InChIKey: IHUKXYNYOMLDDX-HAVNEIBRSA-N
• XLogP: 5.33
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide?

The IUPAC name of N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide (CID 163645405) is N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide.

What is the SMILES notation for N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide?

The canonical SMILES for N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide is C=C/C(=C\C)c1cc(Oc2ccc(NC(=O)NC(=O)C3CC4CCC3CC4)nc2)ccn1.

What is the InChIKey of N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide?

The InChIKey is IHUKXYNYOMLDDX-HAVNEIBRSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-3-17(4-2)22-14-19(11-12-26-22)32-20-9-10-23(27-15-20)28-25(31)29-24(30)21-13-16-5-7-18(21)8-6-16/h3-4,9-12,14-16,18,21H,1,5-8,13H2,2H3,(H2,27,28,29,30,31)/b17-4+.

What are the key properties of N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide?

N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[2-[(3E)-penta-1,3-dien-3-yl]-4-pyridinyl]oxy]-2-pyridinyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 163645405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).