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

C14H17N3O5 — CID 12985917

IUPAC(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1c(C=O)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C14H17N3O5/c1-14(2,3)13(20)22-8-16-7-15-17-5-9(6-18)11(21-4)10(17)12(16)19/h5-7H,8H2,1-4H3
InChIKeyVHKIKXXKUSZSAH-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.86
Rot. Bonds4

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

(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate (PubChem CID 12985917) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
PubChem CID12985917
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1c(C=O)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C14H17N3O5/c1-14(2,3)13(20)22-8-16-7-15-17-5-9(6-18)11(21-4)10(17)12(16)19/h5-7H,8H2,1-4H3
InChIKeyVHKIKXXKUSZSAH-UHFFFAOYSA-N
XLogP0.86
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate (CID 12985917) is (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate is COc1c(C=O)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is VHKIKXXKUSZSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-14(2,3)13(20)22-8-16-7-15-17-5-9(6-18)11(21-4)10(17)12(16)19/h5-7H,8H2,1-4H3.
What are the key properties of (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
(6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 307.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 12985917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).