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

C21H23N5O3 — CID 166416429

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

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide (PubChem CID 166416429) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
• PubChem CID: 166416429
• Molecular Formula: C21H23N5O3
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.18
• IUPAC Name: 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
• SMILES: C#CCCC1(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)N=N1
• InChI: InChI=1S/C21H23N5O3/c1-3-4-10-21(23-24-21)12-13-22-17(27)14-25-19(29)15-7-5-6-8-16(15)26-18(28)9-11-20(25,26)2/h1,5-8H,4,9-14H2,2H3,(H,22,27)
• InChIKey: PUUSWPCCRDLJGW-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-but-3-ynyldiazirin-3-yl)ethyl]acetamide?

The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide (CID 166416429) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)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-but-3-ynyldiazirin-3-yl)ethyl]acetamide?

The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide is C#CCCC1(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)N=N1.

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

The InChIKey is PUUSWPCCRDLJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-3-4-10-21(23-24-21)12-13-22-17(27)14-25-19(29)15-7-5-6-8-16(15)26-18(28)9-11-20(25,26)2/h1,5-8H,4,9-14H2,2H3,(H,22,27).

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

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-but-3-ynyldiazirin-3-yl)ethyl]acetamide is sourced from PubChem (CID 166416429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).