2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride

C15H20ClN3O3 — CID 155089820

IUPAC2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccccc1)N1CC2CNCCN2C1=O
InChIInChI=1S/C15H19N3O3.ClH/c19-14(20)13(8-11-4-2-1-3-5-11)18-10-12-9-16-6-7-17(12)15(18)21;/h1-5,12-13,16H,6-10H2,(H,19,20);1H
InChIKeyKWKHGBHDASZPOB-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.81
Rot. Bonds4

About 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride

2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride (PubChem CID 155089820) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride
PubChem CID155089820
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)C(Cc1ccccc1)N1CC2CNCCN2C1=O
InChIInChI=1S/C15H19N3O3.ClH/c19-14(20)13(8-11-4-2-1-3-5-11)18-10-12-9-16-6-7-17(12)15(18)21;/h1-5,12-13,16H,6-10H2,(H,19,20);1H
InChIKeyKWKHGBHDASZPOB-UHFFFAOYSA-N
XLogP0.81
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride (CID 155089820) is 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride is Cl.O=C(O)C(Cc1ccccc1)N1CC2CNCCN2C1=O.
What is the InChIKey of 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride?
The InChIKey is KWKHGBHDASZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c19-14(20)13(8-11-4-2-1-3-5-11)18-10-12-9-16-6-7-17(12)15(18)21;/h1-5,12-13,16H,6-10H2,(H,19,20);1H.
What are the key properties of 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride?
2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 155089820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).