2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid

C13H23N3O3 — CID 118354005

IUPAC2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid
SMILESCC(C)(CCCN1CC2CNCCN2C1=O)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-13(2,11(17)18)4-3-6-15-9-10-8-14-5-7-16(10)12(15)19/h10,14H,3-9H2,1-2H3,(H,17,18)
InChIKeyYNHPWNCHIBOYTO-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.59
Rot. Bonds5

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

2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid (PubChem CID 118354005) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid
PubChem CID118354005
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid
SMILESCC(C)(CCCN1CC2CNCCN2C1=O)C(=O)O
InChIInChI=1S/C13H23N3O3/c1-13(2,11(17)18)4-3-6-15-9-10-8-14-5-7-16(10)12(15)19/h10,14H,3-9H2,1-2H3,(H,17,18)
InChIKeyYNHPWNCHIBOYTO-UHFFFAOYSA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid (CID 118354005) is 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid is CC(C)(CCCN1CC2CNCCN2C1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid?
The InChIKey is YNHPWNCHIBOYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,11(17)18)4-3-6-15-9-10-8-14-5-7-16(10)12(15)19/h10,14H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid?
2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid has a molecular weight of 269.34 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)pentanoic acid is sourced from PubChem (CID 118354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).