N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide

C29H32BrN3O5 — CID 42723121

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide (PubChem CID 42723121) has the molecular formula C29H32BrN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide
• PubChem CID: 42723121
• Molecular Formula: C29H32BrN3O5
• Molecular Weight: 582.50 g/mol
• Exact Mass: 581.15
• IUPAC Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide
• SMILES: CCCCCCN(C(=O)c1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
• InChI: InChI=1S/C29H32BrN3O5/c1-5-6-7-10-15-32(29(35)24-14-11-16-38-24)19(2)27-31-22-13-9-8-12-21(22)28(34)33(27)23-17-20(36-3)18-25(37-4)26(23)30/h8-9,11-14,16-19H,5-7,10,15H2,1-4H3
• InChIKey: XAVTWGYYVBEHMB-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	6.54
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 N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide?

The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide (CID 42723121) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide.

What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide?

The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide is CCCCCCN(C(=O)c1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.

What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide?

The InChIKey is XAVTWGYYVBEHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O5/c1-5-6-7-10-15-32(29(35)24-14-11-16-38-24)19(2)27-31-22-13-9-8-12-21(22)28(34)33(27)23-17-20(36-3)18-25(37-4)26(23)30/h8-9,11-14,16-19H,5-7,10,15H2,1-4H3.

What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide?

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide has a molecular weight of 582.50 g/mol, XLogP of 6.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylfuran-2-carboxamide is sourced from PubChem (CID 42723121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).