[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate

C29H30N6O7 — CID 143537358

About [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate

[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate (PubChem CID 143537358) has the molecular formula C29H30N6O7 and a molecular weight of 574.59 g/mol. Its IUPAC name is [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate
• PubChem CID: 143537358
• Molecular Formula: C29H30N6O7
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.22
• IUPAC Name: [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(CC)C(=O)OCOC(=O)c4ccc(O)cc4)ccc3C)c2c1C
• InChI: InChI=1S/C29H30N6O7/c1-5-30-26(37)22-14-35-24(18(22)4)25(31-15-32-35)33-23-13-20(8-7-17(23)3)27(38)34(6-2)29(40)42-16-41-28(39)19-9-11-21(36)12-10-19/h7-15,36H,5-6,16H2,1-4H3,(H,30,37)(H,31,32,33)
• InChIKey: NOMWQOPAKXAZHX-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 164.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate?

The IUPAC name of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate (CID 143537358) is [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate.

What is the SMILES notation for [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate?

The canonical SMILES for [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(CC)C(=O)OCOC(=O)c4ccc(O)cc4)ccc3C)c2c1C.

What is the InChIKey of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate?

The InChIKey is NOMWQOPAKXAZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O7/c1-5-30-26(37)22-14-35-24(18(22)4)25(31-15-32-35)33-23-13-20(8-7-17(23)3)27(38)34(6-2)29(40)42-16-41-28(39)19-9-11-21(36)12-10-19/h7-15,36H,5-6,16H2,1-4H3,(H,30,37)(H,31,32,33).

What are the key properties of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate?

[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate has a molecular weight of 574.59 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate is sourced from PubChem (CID 143537358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).