(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C17H31N3O2S — CID 100698268

IUPAC(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCC(C)CCSCC(=O)N1CCN2C(=O)N(CC(C)C)C[C@H]2C1
InChIInChI=1S/C17H31N3O2S/c1-13(2)5-8-23-12-16(21)18-6-7-20-15(10-18)11-19(17(20)22)9-14(3)4/h13-15H,5-12H2,1-4H3/t15-/m1/s1
InChIKeyVFJUCKJOTWRAAL-OAHLLOKOSA-N
MW341.52 g/mol
LogP2.37
Rot. Bonds7

About (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 100698268) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID100698268
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCC(C)CCSCC(=O)N1CCN2C(=O)N(CC(C)C)C[C@H]2C1
InChIInChI=1S/C17H31N3O2S/c1-13(2)5-8-23-12-16(21)18-6-7-20-15(10-18)11-19(17(20)22)9-14(3)4/h13-15H,5-12H2,1-4H3/t15-/m1/s1
InChIKeyVFJUCKJOTWRAAL-OAHLLOKOSA-N
XLogP2.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 111694911
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
2-(2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;hydrochloride
CID 86811793
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66232847
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627
(8aR)-7-(3,3-dimethylbutanoyl)-2-[(4-methoxyphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368450
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
2-(3-methylbutylsulfanyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119472598

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 100698268) is (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is CC(C)CCSCC(=O)N1CCN2C(=O)N(CC(C)C)C[C@H]2C1.
What is the InChIKey of (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is VFJUCKJOTWRAAL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-13(2)5-8-23-12-16(21)18-6-7-20-15(10-18)11-19(17(20)22)9-14(3)4/h13-15H,5-12H2,1-4H3/t15-/m1/s1.
What are the key properties of (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 341.52 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[2-(3-methylbutylsulfanyl)acetyl]-2-(2-methylpropyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 100698268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).