[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C25H24N4O4 — CID 38862402

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 38862402) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• PubChem CID: 38862402
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• SMILES: Cc1cc(C(=O)COC(=O)CCn2nnc3ccccc3c2=O)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C25H24N4O4/c1-17-14-21(18(2)28(17)15-19-8-4-3-5-9-19)23(30)16-33-24(31)12-13-29-25(32)20-10-6-7-11-22(20)26-27-29/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: RVYOWKVGTPNECI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 96.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 38862402) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is Cc1cc(C(=O)COC(=O)CCn2nnc3ccccc3c2=O)c(C)n1Cc1ccccc1.

What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The InChIKey is RVYOWKVGTPNECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-17-14-21(18(2)28(17)15-19-8-4-3-5-9-19)23(30)16-33-24(31)12-13-29-25(32)20-10-6-7-11-22(20)26-27-29/h3-11,14H,12-13,15-16H2,1-2H3.

What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 444.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 38862402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).