(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C12H19N5O3S — CID 75368534

IUPAC(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCn1ccnc1CN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C12H19N5O3S/c1-14-4-3-13-11(14)9-15-7-10-8-16(21(2,19)20)5-6-17(10)12(15)18/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyRCXXPYRZEUHAFD-JTQLQIEISA-N
MW313.38 g/mol
LogP-0.70
Rot. Bonds3

About (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368534) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368534
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCn1ccnc1CN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C12H19N5O3S/c1-14-4-3-13-11(14)9-15-7-10-8-16(21(2,19)20)5-6-17(10)12(15)18/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1
InChIKeyRCXXPYRZEUHAFD-JTQLQIEISA-N
XLogP-0.70
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one with MolForge

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Related Compounds

2-(methanesulfonamido)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 72150044
3-(methanesulfonamido)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)propanamide
CID 72150070
1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(methylsulfonyl)piperazine
CID 72907974
(4aR*,7aS*)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70728375
(4aS*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
(8aR)-2-(2-methoxyethyl)-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537142
1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-(methylsulfonyl)piperazine
CID 91841379
[(5R)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-difluoropiperidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 171523934
[(5R)-3,3-difluoro-5-(5-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-imidazol-1-ylmethanone
CID 171524202
2-(1,1-Dioxo-1,2-thiazolidin-2-yl)-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone
CID 53618206
4-[(1-Methylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 77850619
8-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbaldehyde
CID 132097261

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368534) is (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is Cn1ccnc1CN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O.
What is the InChIKey of (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is RCXXPYRZEUHAFD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-14-4-3-13-11(14)9-15-7-10-8-16(21(2,19)20)5-6-17(10)12(15)18/h3-4,10H,5-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 313.38 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).