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

C30H37N4O4P — CID 129274156

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

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate (PubChem CID 129274156) has the molecular formula C30H37N4O4P and a molecular weight of 548.62 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 2-methylphosphanylacetate.

Molecular Properties

• Compound Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate
• PubChem CID: 129274156
• Molecular Formula: C30H37N4O4P
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.26
• IUPAC Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate
• SMILES: CPCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21
• InChI: InChI=1S/C30H37N4O4P/c1-39-21-29(36)38-22-34-28(35)14-12-24-11-13-27(31-30(24)34)37-20-5-4-15-32-16-18-33(19-17-32)26-10-6-8-23-7-2-3-9-25(23)26/h2-3,6-11,13,39H,4-5,12,14-22H2,1H3
• InChIKey: YEFQTNGZJSUHQY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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 2-methylphosphanylacetate?

The IUPAC name of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate (CID 129274156) is [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate.

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 2-methylphosphanylacetate?

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

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 2-methylphosphanylacetate?

The InChIKey is YEFQTNGZJSUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N4O4P/c1-39-21-29(36)38-22-34-28(35)14-12-24-11-13-27(31-30(24)34)37-20-5-4-15-32-16-18-33(19-17-32)26-10-6-8-23-7-2-3-9-25(23)26/h2-3,6-11,13,39H,4-5,12,14-22H2,1H3.

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 2-methylphosphanylacetate?

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2-methylphosphanylacetate has a molecular weight of 548.62 g/mol, XLogP of 4.30, 11 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 2-methylphosphanylacetate is sourced from PubChem (CID 129274156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).