[3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate

C37H31N7O8S — CID 71600678

About [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate

[3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate (PubChem CID 71600678) has the molecular formula C37H31N7O8S and a molecular weight of 733.76 g/mol. Its IUPAC name is [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate
• PubChem CID: 71600678
• Molecular Formula: C37H31N7O8S
• Molecular Weight: 733.76 g/mol
• Exact Mass: 733.20
• IUPAC Name: [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)n2Cc2cn(CCCCn3c(-c4cccc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1
• InChI: InChI=1S/C37H31N7O8S/c1-24(45)51-28-12-8-10-25(20-28)35-39-33-17-5-3-15-31(33)37(47)44(35)23-27-22-42(41-40-27)18-6-7-19-43-34(38-32-16-4-2-14-30(32)36(43)46)26-11-9-13-29(21-26)52-53(48,49)50/h2-5,8-17,20-22H,6-7,18-19,23H2,1H3,(H,48,49,50)
• InChIKey: KCSYWGWREQQVSM-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 190.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.76
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?

The IUPAC name of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate (CID 71600678) is [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate.

What is the SMILES notation for [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?

The canonical SMILES for [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2nc3ccccc3c(=O)n2Cc2cn(CCCCn3c(-c4cccc(OS(=O)(=O)O)c4)nc4ccccc4c3=O)nn2)c1.

What is the InChIKey of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?

The InChIKey is KCSYWGWREQQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N7O8S/c1-24(45)51-28-12-8-10-25(20-28)35-39-33-17-5-3-15-31(33)37(47)44(35)23-27-22-42(41-40-27)18-6-7-19-43-34(38-32-16-4-2-14-30(32)36(43)46)26-11-9-13-29(21-26)52-53(48,49)50/h2-5,8-17,20-22H,6-7,18-19,23H2,1H3,(H,48,49,50).

What are the key properties of [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate?

[3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate has a molecular weight of 733.76 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-oxo-3-[[1-[4-[4-oxo-2-(3-sulfooxyphenyl)quinazolin-3-yl]butyl]triazol-4-yl]methyl]quinazolin-2-yl]phenyl] acetate is sourced from PubChem (CID 71600678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).