methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate

C17H17N5O3 — CID 95919968

IUPACmethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
SMILESCOC(=O)Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O
InChIInChI=1S/C17H17N5O3/c1-25-14(23)11-22-17(24)21-9-7-18-15(16(21)19-22)20-8-6-12-4-2-3-5-13(12)10-20/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyYWBQXEGQUWREKS-UHFFFAOYSA-N
MW339.36 g/mol
LogP0.63
Rot. Bonds3

About methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate

methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate (PubChem CID 95919968) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
PubChem CID95919968
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Namemethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
SMILESCOC(=O)Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O
InChIInChI=1S/C17H17N5O3/c1-25-14(23)11-22-17(24)21-9-7-18-15(16(21)19-22)20-8-6-12-4-2-3-5-13(12)10-20/h2-5,7,9H,6,8,10-11H2,1H3
InChIKeyYWBQXEGQUWREKS-UHFFFAOYSA-N
XLogP0.63
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The IUPAC name of methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate (CID 95919968) is methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The canonical SMILES for methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate is COC(=O)Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O.
What is the InChIKey of methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The InChIKey is YWBQXEGQUWREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-25-14(23)11-22-17(24)21-9-7-18-15(16(21)19-22)20-8-6-12-4-2-3-5-13(12)10-20/h2-5,7,9H,6,8,10-11H2,1H3.
What are the key properties of methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate has a molecular weight of 339.36 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate is sourced from PubChem (CID 95919968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).