phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate

C23H29N6O8P — CID 70988492

About phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate

phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate (PubChem CID 70988492) has the molecular formula C23H29N6O8P and a molecular weight of 548.49 g/mol. Its IUPAC name is phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate.

Molecular Properties

• Compound Name: phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate
• PubChem CID: 70988492
• Molecular Formula: C23H29N6O8P
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.18
• IUPAC Name: phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate
• SMILES: CCCNC(=O)c1ccc(C)c(N(C(=O)OCOP(=O)(O)O)c2ncnn3cc(C(=O)NCC)c(C)c23)c1
• InChI: InChI=1S/C23H29N6O8P/c1-5-9-25-21(30)16-8-7-14(3)18(10-16)29(23(32)36-13-37-38(33,34)35)20-19-15(4)17(22(31)24-6-2)11-28(19)27-12-26-20/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,31)(H,25,30)(H2,33,34,35)
• InChIKey: SSVURCSSAQOHAX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 184.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate?

The IUPAC name of phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate (CID 70988492) is phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate.

What is the SMILES notation for phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate?

The canonical SMILES for phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate is CCCNC(=O)c1ccc(C)c(N(C(=O)OCOP(=O)(O)O)c2ncnn3cc(C(=O)NCC)c(C)c23)c1.

What is the InChIKey of phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate?

The InChIKey is SSVURCSSAQOHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6O8P/c1-5-9-25-21(30)16-8-7-14(3)18(10-16)29(23(32)36-13-37-38(33,34)35)20-19-15(4)17(22(31)24-6-2)11-28(19)27-12-26-20/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,31)(H,25,30)(H2,33,34,35).

What are the key properties of phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate?

phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate has a molecular weight of 548.49 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl N-[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[2-methyl-5-(propylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 70988492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).