(6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate

C14H17N3O6 — CID 12985918

IUPAC(6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1c(OC=O)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C14H17N3O6/c1-14(2,3)13(20)22-7-16-6-15-17-5-9(23-8-18)11(21-4)10(17)12(16)19/h5-6,8H,7H2,1-4H3
InChIKeySEMZEOFZRUJTJQ-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.59
Rot. Bonds5

About (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate

(6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate (PubChem CID 12985918) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
PubChem CID12985918
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1c(OC=O)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C14H17N3O6/c1-14(2,3)13(20)22-7-16-6-15-17-5-9(23-8-18)11(21-4)10(17)12(16)19/h5-6,8H,7H2,1-4H3
InChIKeySEMZEOFZRUJTJQ-UHFFFAOYSA-N
XLogP0.59
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate (CID 12985918) is (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate is COc1c(OC=O)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is SEMZEOFZRUJTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-14(2,3)13(20)22-7-16-6-15-17-5-9(23-8-18)11(21-4)10(17)12(16)19/h5-6,8H,7H2,1-4H3.
What are the key properties of (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
(6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 323.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyloxy-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 12985918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).