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

C39H54N4O4 — CID 58109103

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

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate (PubChem CID 58109103) has the molecular formula C39H54N4O4 and a molecular weight of 642.89 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 dodecanoate.

Molecular Properties

• Compound Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate
• PubChem CID: 58109103
• Molecular Formula: C39H54N4O4
• Molecular Weight: 642.89 g/mol
• Exact Mass: 642.41
• IUPAC Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21
• InChI: InChI=1S/C39H54N4O4/c1-2-3-4-5-6-7-8-9-10-20-38(45)47-31-43-37(44)24-22-33-21-23-36(40-39(33)43)46-30-14-13-25-41-26-28-42(29-27-41)35-19-15-17-32-16-11-12-18-34(32)35/h11-12,15-19,21,23H,2-10,13-14,20,22,24-31H2,1H3
• InChIKey: SKAVCRUDHFIESU-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.89
LogP ≤ 5	7.92
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 dodecanoate?

The IUPAC name of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate (CID 58109103) is [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate.

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 dodecanoate?

The canonical SMILES for [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate is CCCCCCCCCCCC(=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 dodecanoate?

The InChIKey is SKAVCRUDHFIESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O4/c1-2-3-4-5-6-7-8-9-10-20-38(45)47-31-43-37(44)24-22-33-21-23-36(40-39(33)43)46-30-14-13-25-41-26-28-42(29-27-41)35-19-15-17-32-16-11-12-18-34(32)35/h11-12,15-19,21,23H,2-10,13-14,20,22,24-31H2,1H3.

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 dodecanoate?

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dodecanoate has a molecular weight of 642.89 g/mol, XLogP of 7.92, 19 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 dodecanoate is sourced from PubChem (CID 58109103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).