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

C30H32N4O5 — CID 15989407

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

5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide (PubChem CID 15989407) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide.

Molecular Properties

• Compound Name: 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide
• PubChem CID: 15989407
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide
• SMILES: COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1
• InChI: InChI=1S/C30H32N4O5/c1-39-24-13-9-12-23(20-24)32-28(36)21-34-26-15-6-5-14-25(26)29(37)33(30(34)38)19-8-7-16-27(35)31-18-17-22-10-3-2-4-11-22/h2-6,9-15,20H,7-8,16-19,21H2,1H3,(H,31,35)(H,32,36)
• InChIKey: VVOLGJRLCKUPJK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.34
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-(2-phenylethyl)pentanamide?

The IUPAC name of 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide (CID 15989407) is 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide.

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

The canonical SMILES for 5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide is COc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)c1.

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

The InChIKey is VVOLGJRLCKUPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-39-24-13-9-12-23(20-24)32-28(36)21-34-26-15-6-5-14-25(26)29(37)33(30(34)38)19-8-7-16-27(35)31-18-17-22-10-3-2-4-11-22/h2-6,9-15,20H,7-8,16-19,21H2,1H3,(H,31,35)(H,32,36).

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

5-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)pentanamide has a molecular weight of 528.61 g/mol, XLogP of 3.34, 12 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-(2-phenylethyl)pentanamide is sourced from PubChem (CID 15989407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).