ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H22N4O5 — CID 11350036

IUPACethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Oc3cccc(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C20H22N4O5/c1-5-28-20(26)15-10-24-17(16(15)12(2)3)19(21-11-22-24)29-14-8-6-7-13(9-14)18(25)23-27-4/h6-12H,5H2,1-4H3,(H,23,25)
InChIKeyKAADGSAXKJPGRI-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.11
Rot. Bonds7

About ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 11350036) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID11350036
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Oc3cccc(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C20H22N4O5/c1-5-28-20(26)15-10-24-17(16(15)12(2)3)19(21-11-22-24)29-14-8-6-7-13(9-14)18(25)23-27-4/h6-12H,5H2,1-4H3,(H,23,25)
InChIKeyKAADGSAXKJPGRI-UHFFFAOYSA-N
XLogP3.11
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 11350036) is ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Oc3cccc(C(=O)NOC)c3)c2c1C(C)C.
What is the InChIKey of ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is KAADGSAXKJPGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-28-20(26)15-10-24-17(16(15)12(2)3)19(21-11-22-24)29-14-8-6-7-13(9-14)18(25)23-27-4/h6-12H,5H2,1-4H3,(H,23,25).
What are the key properties of ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methoxycarbamoyl)phenoxy]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 11350036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).