5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide

C28H28N4O5 — CID 50762808

About 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide

5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide (PubChem CID 50762808) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide.

Molecular Properties

• Compound Name: 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
• PubChem CID: 50762808
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide
• SMILES: COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)Nc3ccccc3)c(=O)c3ccccc32)c1
• InChI: InChI=1S/C28H28N4O5/c1-37-22-13-9-12-21(18-22)30-26(34)19-32-24-15-6-5-14-23(24)27(35)31(28(32)36)17-8-7-16-25(33)29-20-10-3-2-4-11-20/h2-6,9-15,18H,7-8,16-17,19H2,1H3,(H,29,33)(H,30,34)
• InChIKey: JQZMDMVEQAIVBE-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide?

The IUPAC name of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide (CID 50762808) is 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide.

What is the SMILES notation for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide?

The canonical SMILES for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide is COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)Nc3ccccc3)c(=O)c3ccccc32)c1.

What is the InChIKey of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide?

The InChIKey is JQZMDMVEQAIVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-37-22-13-9-12-21(18-22)30-26(34)19-32-24-15-6-5-14-23(24)27(35)31(28(32)36)17-8-7-16-25(33)29-20-10-3-2-4-11-20/h2-6,9-15,18H,7-8,16-17,19H2,1H3,(H,29,33)(H,30,34).

What are the key properties of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide?

5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide has a molecular weight of 500.56 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-phenylpentanamide is sourced from PubChem (CID 50762808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).