3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid

C11H17N3O3 — CID 79091888

IUPAC3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCN2C(=O)NCC2C1
InChIInChI=1S/C11H17N3O3/c1-8(4-10(15)16)6-13-2-3-14-9(7-13)5-12-11(14)17/h4,9H,2-3,5-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyZNBJVGCELGZOTH-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.27
Rot. Bonds3

About 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid

3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid (PubChem CID 79091888) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid
PubChem CID79091888
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCN2C(=O)NCC2C1
InChIInChI=1S/C11H17N3O3/c1-8(4-10(15)16)6-13-2-3-14-9(7-13)5-12-11(14)17/h4,9H,2-3,5-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyZNBJVGCELGZOTH-UHFFFAOYSA-N
XLogP-0.27
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid (CID 79091888) is 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid is CC(=CC(=O)O)CN1CCN2C(=O)NCC2C1.
What is the InChIKey of 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid?
The InChIKey is ZNBJVGCELGZOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(4-10(15)16)6-13-2-3-14-9(7-13)5-12-11(14)17/h4,9H,2-3,5-7H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid?
3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid has a molecular weight of 239.27 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid is sourced from PubChem (CID 79091888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).