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

C20H23N3O5 — CID 12985919

IUPAC(5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1c(OCc2ccccc2)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C20H23N3O5/c1-20(2,3)19(25)28-13-22-12-21-23-10-15(17(26-4)16(23)18(22)24)27-11-14-8-6-5-7-9-14/h5-10,12H,11,13H2,1-4H3
InChIKeyYGJOXHDDQNZAJP-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.63
Rot. Bonds6

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

(5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate (PubChem CID 12985919) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
PubChem CID12985919
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1c(OCc2ccccc2)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12
InChIInChI=1S/C20H23N3O5/c1-20(2,3)19(25)28-13-22-12-21-23-10-15(17(26-4)16(23)18(22)24)27-11-14-8-6-5-7-9-14/h5-10,12H,11,13H2,1-4H3
InChIKeyYGJOXHDDQNZAJP-UHFFFAOYSA-N
XLogP2.63
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate (CID 12985919) is (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate is COc1c(OCc2ccccc2)cn2ncn(COC(=O)C(C)(C)C)c(=O)c12.
What is the InChIKey of (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is YGJOXHDDQNZAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2,3)19(25)28-13-22-12-21-23-10-15(17(26-4)16(23)18(22)24)27-11-14-8-6-5-7-9-14/h5-10,12H,11,13H2,1-4H3.
What are the key properties of (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate?
(5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 385.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-oxo-6-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 12985919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).