2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide

C35H33BrClN5O3 — CID 126338261

About 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126338261) has the molecular formula C35H33BrClN5O3 and a molecular weight of 687.04 g/mol. Its IUPAC name is 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126338261
• Molecular Formula: C35H33BrClN5O3
• Molecular Weight: 687.04 g/mol
• Exact Mass: 685.15
• IUPAC Name: 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C35H33BrClN5O3/c1-22-18-25(20-38-42-34(24-6-4-3-5-7-24)40-32-17-8-26(36)19-31(32)35(42)44)23(2)41(22)29-13-15-30(16-14-29)45-21-33(43)39-28-11-9-27(37)10-12-28/h8-20,24H,3-7,21H2,1-2H3,(H,39,43)
• InChIKey: GCPSPALPIZFLGC-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.04
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126338261) is 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide is Cc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1.

What is the InChIKey of 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is GCPSPALPIZFLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrClN5O3/c1-22-18-25(20-38-42-34(24-6-4-3-5-7-24)40-32-17-8-26(36)19-31(32)35(42)44)23(2)41(22)29-13-15-30(16-14-29)45-21-33(43)39-28-11-9-27(37)10-12-28/h8-20,24H,3-7,21H2,1-2H3,(H,39,43).

What are the key properties of 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 687.04 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126338261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).