2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid

C14H17N3O3 — CID 154967241

IUPAC2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1
InChIInChI=1S/C14H17N3O3/c18-13(19)7-10-1-3-11(4-2-10)17-9-12-8-15-5-6-16(12)14(17)20/h1-4,12,15H,5-9H2,(H,18,19)/t12-/m0/s1
InChIKeyYBHDBFXTISPORC-LBPRGKRZSA-N
MW275.31 g/mol
LogP0.53
Rot. Bonds3

About 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid

2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid (PubChem CID 154967241) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid
PubChem CID154967241
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1
InChIInChI=1S/C14H17N3O3/c18-13(19)7-10-1-3-11(4-2-10)17-9-12-8-15-5-6-16(12)14(17)20/h1-4,12,15H,5-9H2,(H,18,19)/t12-/m0/s1
InChIKeyYBHDBFXTISPORC-LBPRGKRZSA-N
XLogP0.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid (CID 154967241) is 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1.
What is the InChIKey of 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid?
The InChIKey is YBHDBFXTISPORC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13(19)7-10-1-3-11(4-2-10)17-9-12-8-15-5-6-16(12)14(17)20/h1-4,12,15H,5-9H2,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid?
2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid has a molecular weight of 275.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 154967241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).