(E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid

C28H30N6O8 — CID 71614309

About (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid

(E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid (PubChem CID 71614309) has the molecular formula C28H30N6O8 and a molecular weight of 578.58 g/mol. Its IUPAC name is (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
• PubChem CID: 71614309
• Molecular Formula: C28H30N6O8
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid
• SMILES: CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)/C=C/C(=O)O)c3cc(C(=O)NC4CC4)ccc3C)c2c1C
• InChI: InChI=1S/C28H30N6O8/c1-4-11-29-27(39)20-13-33-24(17(20)3)25(30-14-31-33)34(28(40)42-15-41-23(37)10-9-22(35)36)21-12-18(6-5-16(21)2)26(38)32-19-7-8-19/h5-6,9-10,12-14,19H,4,7-8,11,15H2,1-3H3,(H,29,39)(H,32,38)(H,35,36)/b10-9+
• InChIKey: KONVXCZBTUVWLG-MDZDMXLPSA-N
• XLogP: 2.79
• TPSA: 181.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid (CID 71614309) is (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid is CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)/C=C/C(=O)O)c3cc(C(=O)NC4CC4)ccc3C)c2c1C.

What is the InChIKey of (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?

The InChIKey is KONVXCZBTUVWLG-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H30N6O8/c1-4-11-29-27(39)20-13-33-24(17(20)3)25(30-14-31-33)34(28(40)42-15-41-23(37)10-9-22(35)36)21-12-18(6-5-16(21)2)26(38)32-19-7-8-19/h5-6,9-10,12-14,19H,4,7-8,11,15H2,1-3H3,(H,29,39)(H,32,38)(H,35,36)/b10-9+.

What are the key properties of (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid?

(E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid has a molecular weight of 578.58 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[[5-(cyclopropylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71614309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).