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

C14H19N3O5 — CID 12985916

IUPAC[6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1c(CO)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C14H19N3O5/c1-14(2,3)13(20)22-8-16-7-15-17-5-9(6-18)11(21-4)10(17)12(16)19/h5,7,18H,6,8H2,1-4H3
InChIKeyBWPYVDWOCLABKE-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.54
Rot. Bonds4

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

[6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate (PubChem CID 12985916) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate
PubChem CID12985916
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name[6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1c(CO)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C14H19N3O5/c1-14(2,3)13(20)22-8-16-7-15-17-5-9(6-18)11(21-4)10(17)12(16)19/h5,7,18H,6,8H2,1-4H3
InChIKeyBWPYVDWOCLABKE-UHFFFAOYSA-N
XLogP0.54
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate (CID 12985916) is [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate is COc1c(CO)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BWPYVDWOCLABKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-14(2,3)13(20)22-8-16-7-15-17-5-9(6-18)11(21-4)10(17)12(16)19/h5,7,18H,6,8H2,1-4H3.
What are the key properties of [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate?
[6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 309.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-5-methoxy-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 12985916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).