2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide

C23H25N3O4 — CID 55578058

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 55578058) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
• PubChem CID: 55578058
• Molecular Formula: C23H25N3O4
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
• SMILES: Cc1cccc(OCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)c1
• InChI: InChI=1S/C23H25N3O4/c1-16-6-5-7-17(14-16)30-13-12-24-20(27)15-25-22(29)18-8-3-4-9-19(18)26-21(28)10-11-23(25,26)2/h3-9,14H,10-13,15H2,1-2H3,(H,24,27)
• InChIKey: BIZGEKFCKUTLMB-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide?

The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 55578058) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide.

What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide?

The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)c1.

What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide?

The InChIKey is BIZGEKFCKUTLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-6-5-7-17(14-16)30-13-12-24-20(27)15-25-22(29)18-8-3-4-9-19(18)26-21(28)10-11-23(25,26)2/h3-9,14H,10-13,15H2,1-2H3,(H,24,27).

What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide?

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 55578058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).