[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate

C₃₁H₄₄N₆O₄ — CID 54061833

About [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate

[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate (PubChem CID 54061833) has the molecular formula C₃₁H₄₄N₆O₄ and a molecular weight of 564.73 g/mol. Its IUPAC name is [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate.

Molecular Properties

• Compound Name: [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate
• PubChem CID: 54061833
• Molecular Formula: C₃₁H₄₄N₆O₄
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.34
• IUPAC Name: [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate
• SMILES: COC(=O)CCCCCCN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)c2OC(=O)c2ccccc2)CC1
• InChI: InChI=1S/C31H44N6O4/c1-40-26(38)15-7-2-3-8-16-34-21-23-36(24-22-34)29-27(41-30(39)25-13-5-4-6-14-25)28(35-17-9-10-18-35)32-31(33-29)37-19-11-12-20-37/h4-6,13-14H,2-3,7-12,15-24H2,1H3
• InChIKey: MAGMMDIBTVPMCB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 91.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?

The IUPAC name of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate (CID 54061833) is [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate.

What is the SMILES notation for [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?

The canonical SMILES for [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate is COC(=O)CCCCCCN1CCN(c2nc(N3CCCC3)nc(N3CCCC3)c2OC(=O)c2ccccc2)CC1.

What is the InChIKey of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?

The InChIKey is MAGMMDIBTVPMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O4/c1-40-26(38)15-7-2-3-8-16-34-21-23-36(24-22-34)29-27(41-30(39)25-13-5-4-6-14-25)28(35-17-9-10-18-35)32-31(33-29)37-19-11-12-20-37/h4-6,13-14H,2-3,7-12,15-24H2,1H3.

What are the key properties of [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate?

[4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate has a molecular weight of 564.73 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(7-methoxy-7-oxoheptyl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidin-5-yl] benzoate is sourced from PubChem (CID 54061833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54061833 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.