1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one

C15H29N3O3S — CID 162954776

IUPAC1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN2C(C1)CN(S(C)(=O)=O)CC2(C)C
InChIInChI=1S/C15H29N3O3S/c1-14(2,3)13(19)16-7-8-18-12(9-16)10-17(22(6,20)21)11-15(18,4)5/h12H,7-11H2,1-6H3
InChIKeyVEKDSHRCDVTCDZ-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.60
Rot. Bonds1

About 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one

1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one (PubChem CID 162954776) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one
PubChem CID162954776
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN2C(C1)CN(S(C)(=O)=O)CC2(C)C
InChIInChI=1S/C15H29N3O3S/c1-14(2,3)13(19)16-7-8-18-12(9-16)10-17(22(6,20)21)11-15(18,4)5/h12H,7-11H2,1-6H3
InChIKeyVEKDSHRCDVTCDZ-UHFFFAOYSA-N
XLogP0.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one (CID 162954776) is 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN2C(C1)CN(S(C)(=O)=O)CC2(C)C.
What is the InChIKey of 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one?
The InChIKey is VEKDSHRCDVTCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-14(2,3)13(19)16-7-8-18-12(9-16)10-17(22(6,20)21)11-15(18,4)5/h12H,7-11H2,1-6H3.
What are the key properties of 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one?
1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one has a molecular weight of 331.48 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2-methylsulfonyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 162954776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).