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

C15H17N3O3 — CID 174200387

IUPAC4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid
SMILESO=C1N2CCNCC2CN1C12C3C4C1C1C2C3C41C(=O)O
InChIInChI=1S/C15H17N3O3/c19-12(20)14-6-9-7(14)11-8(14)10(6)15(9,11)18-4-5-3-16-1-2-17(5)13(18)21/h5-11,16H,1-4H2,(H,19,20)
InChIKeyKLBYNYPDUZIXBH-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.73
Rot. Bonds2

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

4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid (PubChem CID 174200387) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid
PubChem CID174200387
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid
SMILESO=C1N2CCNCC2CN1C12C3C4C1C1C2C3C41C(=O)O
InChIInChI=1S/C15H17N3O3/c19-12(20)14-6-9-7(14)11-8(14)10(6)15(9,11)18-4-5-3-16-1-2-17(5)13(18)21/h5-11,16H,1-4H2,(H,19,20)
InChIKeyKLBYNYPDUZIXBH-UHFFFAOYSA-N
XLogP-0.73
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid?
The IUPAC name of 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid (CID 174200387) is 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid.
What is the SMILES notation for 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid?
The canonical SMILES for 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid is O=C1N2CCNCC2CN1C12C3C4C1C1C2C3C41C(=O)O.
What is the InChIKey of 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid?
The InChIKey is KLBYNYPDUZIXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c19-12(20)14-6-9-7(14)11-8(14)10(6)15(9,11)18-4-5-3-16-1-2-17(5)13(18)21/h5-11,16H,1-4H2,(H,19,20).
What are the key properties of 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid?
4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of -0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid is sourced from PubChem (CID 174200387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).