5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide

C29H34FN5O6 — CID 129036758

About 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide

5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide (PubChem CID 129036758) has the molecular formula C29H34FN5O6 and a molecular weight of 567.62 g/mol. Its IUPAC name is 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide.

Molecular Properties

• Compound Name: 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
• PubChem CID: 129036758
• Molecular Formula: C29H34FN5O6
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.25
• IUPAC Name: 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
• SMILES: [N-]=[N+]=NCCCCC(=O)NCCCOc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F
• InChI: InChI=1S/C29H34FN5O6/c30-24-18-20(12-13-25(24)39-17-7-14-32-26(36)11-3-5-15-33-34-31)29-40-19-21(41-29)8-4-6-16-35-27(37)22-9-1-2-10-23(22)28(35)38/h1-2,9-10,12-13,18,21,29H,3-8,11,14-17,19H2,(H,32,36)
• InChIKey: HEINERJLZRUCQC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 142.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide?

The IUPAC name of 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide (CID 129036758) is 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide.

What is the SMILES notation for 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide?

The canonical SMILES for 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide is [N-]=[N+]=NCCCCC(=O)NCCCOc1ccc(C2OCC(CCCCN3C(=O)c4ccccc4C3=O)O2)cc1F.

What is the InChIKey of 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide?

The InChIKey is HEINERJLZRUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O6/c30-24-18-20(12-13-25(24)39-17-7-14-32-26(36)11-3-5-15-33-34-31)29-40-19-21(41-29)8-4-6-16-35-27(37)22-9-1-2-10-23(22)28(35)38/h1-2,9-10,12-13,18,21,29H,3-8,11,14-17,19H2,(H,32,36).

What are the key properties of 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide?

5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide has a molecular weight of 567.62 g/mol, XLogP of 5.07, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide is sourced from PubChem (CID 129036758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).