1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

C11H17N3O2S — CID 162342045

IUPAC1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@@H]3CNCCN3C2=S)CC1
InChIInChI=1S/C11H17N3O2S/c15-9(16)11(1-2-11)7-13-6-8-5-12-3-4-14(8)10(13)17/h8,12H,1-7H2,(H,15,16)/t8-/m0/s1
InChIKeyJDPTYGAUOBHLGU-QMMMGPOBSA-N
MW255.34 g/mol
LogP-0.27
Rot. Bonds3

About 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 162342045) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID162342045
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2C[C@@H]3CNCCN3C2=S)CC1
InChIInChI=1S/C11H17N3O2S/c15-9(16)11(1-2-11)7-13-6-8-5-12-3-4-14(8)10(13)17/h8,12H,1-7H2,(H,15,16)/t8-/m0/s1
InChIKeyJDPTYGAUOBHLGU-QMMMGPOBSA-N
XLogP-0.27
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2-methylpropanoic acid
CID 154953779
2-[(3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)methyl]butanoic acid;hydrochloride
CID 156904025
1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
CID 162342041
3-[(9aR)-6-sulfanylidene-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-7-yl]-2,2-dimethylpropanoic acid
CID 162342047
2-(3-hydroxypropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092085
4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)cubane-1-carboxylic acid
CID 174200387
4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]cubane-1-carboxylic acid
CID 164873299
2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
1-[[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
CID 163394285
2-pentyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091777
2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 113399077
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 54775508

Frequently Asked Questions

What is the IUPAC name of 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (CID 162342045) is 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2C[C@@H]3CNCCN3C2=S)CC1.
What is the InChIKey of 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JDPTYGAUOBHLGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O2S/c15-9(16)11(1-2-11)7-13-6-8-5-12-3-4-14(8)10(13)17/h8,12H,1-7H2,(H,15,16)/t8-/m0/s1.
What are the key properties of 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8aS)-3-sulfanylidene-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162342045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).