(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C15H26N4O2S — CID 95147563

IUPAC(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)CSCCN3CCCC3)C[C@H]12
InChIInChI=1S/C15H26N4O2S/c20-14(12-22-10-9-17-4-1-2-5-17)19-8-7-18-6-3-16-15(21)13(18)11-19/h13H,1-12H2,(H,16,21)/t13-/m1/s1
InChIKeyPMLQZBVJYSPGKR-CYBMUJFWSA-N
MW326.47 g/mol
LogP-0.54
Rot. Bonds5

About (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 95147563) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID95147563
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Name(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)CSCCN3CCCC3)C[C@H]12
InChIInChI=1S/C15H26N4O2S/c20-14(12-22-10-9-17-4-1-2-5-17)19-8-7-18-6-3-16-15(21)13(18)11-19/h13H,1-12H2,(H,16,21)/t13-/m1/s1
InChIKeyPMLQZBVJYSPGKR-CYBMUJFWSA-N
XLogP-0.54
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

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Related Compounds

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CID 95123551
(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95123348
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
2-[2-(azepan-1-yl)ethylsulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 134066589
(9aS)-2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95142678
(9aR)-2-[2-(2,3,4-trifluorophenyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125177834
(9aR)-2-[3-(2-ethylimidazol-1-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95126514
2-[2-(2H-indazol-3-yl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50979999
2-[4-(2-methylimidazol-1-yl)butanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50970432
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
9-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepin-1-one
CID 146074099
2-[3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50982689

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 95147563) is (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(C(=O)CSCCN3CCCC3)C[C@H]12.
What is the InChIKey of (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is PMLQZBVJYSPGKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H26N4O2S/c20-14(12-22-10-9-17-4-1-2-5-17)19-8-7-18-6-3-16-15(21)13(18)11-19/h13H,1-12H2,(H,16,21)/t13-/m1/s1.
What are the key properties of (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 326.47 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95147563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).