1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

C30H37N3O3 — CID 18546847

About 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine

1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (PubChem CID 18546847) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

Molecular Properties

• Compound Name: 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
• PubChem CID: 18546847
• Molecular Formula: C30H37N3O3
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.28
• IUPAC Name: 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine
• SMILES: COc1cc(-c2cc(CN3CCN(CCC/C=C/c4ccccc4)CC3)ccn2)cc(OC)c1OC
• InChI: InChI=1S/C30H37N3O3/c1-34-28-21-26(22-29(35-2)30(28)36-3)27-20-25(13-14-31-27)23-33-18-16-32(17-19-33)15-9-5-8-12-24-10-6-4-7-11-24/h4,6-8,10-14,20-22H,5,9,15-19,23H2,1-3H3/b12-8+
• InChIKey: DNZMEMYIVJFMFF-XYOKQWHBSA-N
• XLogP: 5.39
• TPSA: 47.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?

The IUPAC name of 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine (CID 18546847) is 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine.

What is the SMILES notation for 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?

The canonical SMILES for 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is COc1cc(-c2cc(CN3CCN(CCC/C=C/c4ccccc4)CC3)ccn2)cc(OC)c1OC.

What is the InChIKey of 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?

The InChIKey is DNZMEMYIVJFMFF-XYOKQWHBSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-34-28-21-26(22-29(35-2)30(28)36-3)27-20-25(13-14-31-27)23-33-18-16-32(17-19-33)15-9-5-8-12-24-10-6-4-7-11-24/h4,6-8,10-14,20-22H,5,9,15-19,23H2,1-3H3/b12-8+.

What are the key properties of 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine?

1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine has a molecular weight of 487.64 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-5-phenylpent-4-enyl]-4-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperazine is sourced from PubChem (CID 18546847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).