[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate

C32H38N4O4 — CID 58096810

About [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate (PubChem CID 58096810) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate.

Molecular Properties

• Compound Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate
• PubChem CID: 58096810
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate
• SMILES: O=C(OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21)C1CCC1
• InChI: InChI=1S/C32H38N4O4/c37-30-16-14-25-13-15-29(33-31(25)36(30)23-40-32(38)26-9-5-10-26)39-22-4-3-17-34-18-20-35(21-19-34)28-12-6-8-24-7-1-2-11-27(24)28/h1-2,6-8,11-13,15,26H,3-5,9-10,14,16-23H2
• InChIKey: RPEGKWBGLHUZTP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate?

The IUPAC name of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate (CID 58096810) is [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate.

What is the SMILES notation for [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate?

The canonical SMILES for [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate is O=C(OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21)C1CCC1.

What is the InChIKey of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate?

The InChIKey is RPEGKWBGLHUZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c37-30-16-14-25-13-15-29(33-31(25)36(30)23-40-32(38)26-9-5-10-26)39-22-4-3-17-34-18-20-35(21-19-34)28-12-6-8-24-7-1-2-11-27(24)28/h1-2,6-8,11-13,15,26H,3-5,9-10,14,16-23H2.

What are the key properties of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate?

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate has a molecular weight of 542.68 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl cyclobutanecarboxylate is sourced from PubChem (CID 58096810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).