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

C13H22N4O4 — CID 79095247

IUPAC2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)N1CCN2C(=O)NCC2C1)C(=O)O
InChIInChI=1S/C13H22N4O4/c1-2-3-4-10(11(18)19)15-13(21)16-5-6-17-9(8-16)7-14-12(17)20/h9-10H,2-8H2,1H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyZRUIHBUXQSWEKA-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.05
Rot. Bonds5

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

2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid (PubChem CID 79095247) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid
PubChem CID79095247
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)N1CCN2C(=O)NCC2C1)C(=O)O
InChIInChI=1S/C13H22N4O4/c1-2-3-4-10(11(18)19)15-13(21)16-5-6-17-9(8-16)7-14-12(17)20/h9-10H,2-8H2,1H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyZRUIHBUXQSWEKA-UHFFFAOYSA-N
XLogP0.05
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

3-hydroxy-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]propanoic acid
CID 79095249
(2S)-4-methylsulfanyl-2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
CID 79096302
(2S)-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]hexanoic acid
CID 107146054
3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbohydrazide
CID 79094683
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
CID 79094067
(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596
(2S)-2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]hexanoic acid
CID 107145663
methyl 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)hexanoate
CID 112697491
2-[methyl-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]butanoic acid
CID 79094458
2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pentanoic acid
CID 83040994
(2S)-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107146710
7-(2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107031951

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid (CID 79095247) is 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)N1CCN2C(=O)NCC2C1)C(=O)O.
What is the InChIKey of 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid?
The InChIKey is ZRUIHBUXQSWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-2-3-4-10(11(18)19)15-13(21)16-5-6-17-9(8-16)7-14-12(17)20/h9-10H,2-8H2,1H3,(H,14,20)(H,15,21)(H,18,19).
What are the key properties of 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid?
2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazine-7-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 79095247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).