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

C29H34N4O5S — CID 129274152

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

methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate (PubChem CID 129274152) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate.

Molecular Properties

• Compound Name: methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate
• PubChem CID: 129274152
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate
• SMILES: CSOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21
• InChI: InChI=1S/C29H34N4O5S/c1-39-38-29(35)37-21-33-27(34)14-12-23-11-13-26(30-28(23)33)36-20-5-4-15-31-16-18-32(19-17-31)25-10-6-8-22-7-2-3-9-24(22)25/h2-3,6-11,13H,4-5,12,14-21H2,1H3
• InChIKey: DIDBHPZYKZBCDM-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 84.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate (CID 129274152) is methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate.

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

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

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

The InChIKey is DIDBHPZYKZBCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-39-38-29(35)37-21-33-27(34)14-12-23-11-13-26(30-28(23)33)36-20-5-4-15-31-16-18-32(19-17-31)25-10-6-8-22-7-2-3-9-24(22)25/h2-3,6-11,13H,4-5,12,14-21H2,1H3.

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

methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate has a molecular weight of 550.68 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methylsulfanyl [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl carbonate is sourced from PubChem (CID 129274152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).