[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate

C30H28N8O7 — CID 89164692

About [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate

[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate (PubChem CID 89164692) has the molecular formula C30H28N8O7 and a molecular weight of 612.60 g/mol. Its IUPAC name is [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
• PubChem CID: 89164692
• Molecular Formula: C30H28N8O7
• Molecular Weight: 612.60 g/mol
• Exact Mass: 612.21
• IUPAC Name: [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
• SMILES: CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)c3cccnc3)c3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
• InChI: InChI=1S/C30H28N8O7/c1-4-10-32-28(40)22-15-37-25(19(22)3)26(33-16-34-37)38(30(42)44-17-43-29(41)21-6-5-11-31-14-21)23-13-20(8-7-18(23)2)27(39)35-24-9-12-45-36-24/h5-9,11-16H,4,10,17H2,1-3H3,(H,32,40)(H,35,36,39)
• InChIKey: HTDJUOZARSAOJX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 183.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.60
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

The IUPAC name of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate (CID 89164692) is [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate.

What is the SMILES notation for [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

The canonical SMILES for [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate is CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)c3cccnc3)c3cc(C(=O)Nc4ccon4)ccc3C)c2c1C.

What is the InChIKey of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

The InChIKey is HTDJUOZARSAOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O7/c1-4-10-32-28(40)22-15-37-25(19(22)3)26(33-16-34-37)38(30(42)44-17-43-29(41)21-6-5-11-31-14-21)23-13-20(8-7-18(23)2)27(39)35-24-9-12-45-36-24/h5-9,11-16H,4,10,17H2,1-3H3,(H,32,40)(H,35,36,39).

What are the key properties of [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate?

[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate has a molecular weight of 612.60 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl pyridine-3-carboxylate is sourced from PubChem (CID 89164692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).