[[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate

C30H32N6O7 — CID 89162740

About [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate

[[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate (PubChem CID 89162740) has the molecular formula C30H32N6O7 and a molecular weight of 588.62 g/mol. Its IUPAC name is [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate
• PubChem CID: 89162740
• Molecular Formula: C30H32N6O7
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate
• SMILES: CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)c3ccc(O)cc3)c3cc(C(=O)NCC)ccc3C)c2c1C
• InChI: InChI=1S/C30H32N6O7/c1-5-13-32-28(39)23-15-35-25(19(23)4)26(33-16-34-35)36(24-14-21(8-7-18(24)3)27(38)31-6-2)30(41)43-17-42-29(40)20-9-11-22(37)12-10-20/h7-12,14-16,37H,5-6,13,17H2,1-4H3,(H,31,38)(H,32,39)
• InChIKey: BLYGCPXZDWBAEY-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 164.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.03
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'}

Frequently Asked Questions

What is the IUPAC name of [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate?

The IUPAC name of [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate (CID 89162740) is [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate.

What is the SMILES notation for [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate?

The canonical SMILES for [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate is CCCNC(=O)c1cn2ncnc(N(C(=O)OCOC(=O)c3ccc(O)cc3)c3cc(C(=O)NCC)ccc3C)c2c1C.

What is the InChIKey of [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate?

The InChIKey is BLYGCPXZDWBAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O7/c1-5-13-32-28(39)23-15-35-25(19(23)4)26(33-16-34-35)36(24-14-21(8-7-18(24)3)27(38)31-6-2)30(41)43-17-42-29(40)20-9-11-22(37)12-10-20/h7-12,14-16,37H,5-6,13,17H2,1-4H3,(H,31,38)(H,32,39).

What are the key properties of [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate?

[[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate has a molecular weight of 588.62 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-(ethylcarbamoyl)-2-methylphenyl]-[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyl]oxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 89162740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).