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

C34H44N4O4 — CID 58096653

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

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate (PubChem CID 58096653) has the molecular formula C34H44N4O4 and a molecular weight of 572.75 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 2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate
• PubChem CID: 58096653
• Molecular Formula: C34H44N4O4
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.34
• IUPAC Name: [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate
• SMILES: CCCC(C)(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc21
• InChI: InChI=1S/C34H44N4O4/c1-4-18-34(2,3)33(40)42-25-38-31(39)17-15-27-14-16-30(35-32(27)38)41-24-8-7-19-36-20-22-37(23-21-36)29-13-9-11-26-10-5-6-12-28(26)29/h5-6,9-14,16H,4,7-8,15,17-25H2,1-3H3
• InChIKey: JEKRAHVUHZBTAP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	5.82
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 2,2-dimethylpentanoate?

The IUPAC name of [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate (CID 58096653) is [7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate.

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 2,2-dimethylpentanoate?

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

The InChIKey is JEKRAHVUHZBTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O4/c1-4-18-34(2,3)33(40)42-25-38-31(39)17-15-27-14-16-30(35-32(27)38)41-24-8-7-19-36-20-22-37(23-21-36)29-13-9-11-26-10-5-6-12-28(26)29/h5-6,9-14,16H,4,7-8,15,17-25H2,1-3H3.

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 2,2-dimethylpentanoate?

[7-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl 2,2-dimethylpentanoate has a molecular weight of 572.75 g/mol, XLogP of 5.82, 12 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 2,2-dimethylpentanoate is sourced from PubChem (CID 58096653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).