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

C30H30N6O7 — CID 89332213

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

[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate (PubChem CID 89332213) has the molecular formula C30H30N6O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is [cyclopropyl-[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: [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate
• PubChem CID: 89332213
• Molecular Formula: C30H30N6O7
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.22
• IUPAC Name: [cyclopropyl-[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(C(=O)OCOC(=O)c4ccc(O)cc4)C4CC4)ccc3C)c2c1C
• InChI: InChI=1S/C30H30N6O7/c1-4-31-27(38)23-14-35-25(18(23)3)26(32-15-33-35)34-24-13-20(6-5-17(24)2)28(39)36(21-9-10-21)30(41)43-16-42-29(40)19-7-11-22(37)12-8-19/h5-8,11-15,21,37H,4,9-10,16H2,1-3H3,(H,31,38)(H,32,33,34)
• InChIKey: AHNPGNKTXBLJLK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 164.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	4.10
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 [cyclopropyl-[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 [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate (CID 89332213) is [cyclopropyl-[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 [cyclopropyl-[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 [cyclopropyl-[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(C(=O)OCOC(=O)c4ccc(O)cc4)C4CC4)ccc3C)c2c1C.

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

The InChIKey is AHNPGNKTXBLJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O7/c1-4-31-27(38)23-14-35-25(18(23)3)26(32-15-33-35)34-24-13-20(6-5-17(24)2)28(39)36(21-9-10-21)30(41)43-16-42-29(40)19-7-11-22(37)12-8-19/h5-8,11-15,21,37H,4,9-10,16H2,1-3H3,(H,31,38)(H,32,33,34).

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

[cyclopropyl-[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 586.61 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclopropyl-[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 89332213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).