2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid

C12H20N4O4 — CID 79094458

IUPAC2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H20N4O4/c1-3-9(10(17)18)14(2)12(20)15-4-5-16-8(7-15)6-13-11(16)19/h8-9H,3-7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyCSAVLHOWYZRFGC-UHFFFAOYSA-N
MW284.32 g/mol
LogP-0.39
Rot. Bonds3

About 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid

2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid (PubChem CID 79094458) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
PubChem CID79094458
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C12H20N4O4/c1-3-9(10(17)18)14(2)12(20)15-4-5-16-8(7-15)6-13-11(16)19/h8-9H,3-7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyCSAVLHOWYZRFGC-UHFFFAOYSA-N
XLogP-0.39
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid (CID 79094458) is 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
The InChIKey is CSAVLHOWYZRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-3-9(10(17)18)14(2)12(20)15-4-5-16-8(7-15)6-13-11(16)19/h8-9H,3-7H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid?
2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid has a molecular weight of 284.32 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79094458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).