[2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate

C47H42N6O4S — CID 19099543

About [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate

[2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate (PubChem CID 19099543) has the molecular formula C47H42N6O4S and a molecular weight of 786.96 g/mol. Its IUPAC name is [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate
• PubChem CID: 19099543
• Molecular Formula: C47H42N6O4S
• Molecular Weight: 786.96 g/mol
• Exact Mass: 786.30
• IUPAC Name: [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate
• SMILES: CCCCc1nc2ccc(COS(C)(=O)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H42N6O4S/c1-3-4-24-44-48-43-30-27-35(33-57-58(2,55)56)31-42(43)46(54)52(44)32-34-25-28-36(29-26-34)40-22-14-15-23-41(40)45-49-50-51-53(45)47(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31H,3-4,24,32-33H2,1-2H3
• InChIKey: OMXDYRSSHFRHBZ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 121.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.96
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate?

The IUPAC name of [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate (CID 19099543) is [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate.

What is the SMILES notation for [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate?

The canonical SMILES for [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate is CCCCc1nc2ccc(COS(C)(=O)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate?

The InChIKey is OMXDYRSSHFRHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N6O4S/c1-3-4-24-44-48-43-30-27-35(33-57-58(2,55)56)31-42(43)46(54)52(44)32-34-25-28-36(29-26-34)40-22-14-15-23-41(40)45-49-50-51-53(45)47(37-16-8-5-9-17-37,38-18-10-6-11-19-38)39-20-12-7-13-21-39/h5-23,25-31H,3-4,24,32-33H2,1-2H3.

What are the key properties of [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate?

[2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate has a molecular weight of 786.96 g/mol, XLogP of 8.42, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-4-oxo-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]methyl methanesulfonate is sourced from PubChem (CID 19099543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).