1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea

C14H24N4O5S — CID 3821796

IUPAC1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C12
InChIInChI=1S/C14H24N4O5S/c1-8(2)15-14(21)17-9-4-6-18-11(9)12(19)16-10(13(18)20)5-7-24(3,22)23/h8-11H,4-7H2,1-3H3,(H,16,19)(H2,15,17,21)
InChIKeyIGLUFYQIYJJYSF-UHFFFAOYSA-N
MW360.44 g/mol
LogP-1.40
Rot. Bonds5

About 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea

1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea (PubChem CID 3821796) has the molecular formula C14H24N4O5S and a molecular weight of 360.44 g/mol. Its IUPAC name is 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea
PubChem CID3821796
Molecular FormulaC14H24N4O5S
Molecular Weight360.44 g/mol
Exact Mass360.15
IUPAC Name1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C12
InChIInChI=1S/C14H24N4O5S/c1-8(2)15-14(21)17-9-4-6-18-11(9)12(19)16-10(13(18)20)5-7-24(3,22)23/h8-11H,4-7H2,1-3H3,(H,16,19)(H2,15,17,21)
InChIKeyIGLUFYQIYJJYSF-UHFFFAOYSA-N
XLogP-1.40
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

Cyclo(L-Pro-L-OMet)
CID 102224092
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865816
1-[3-(2-Methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-prop-2-enylurea
CID 3419174
N-(2-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide
CID 3484033
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-4-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 3696999
N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3785458
N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide
CID 3788382
1-[3-(2-Methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-prop-2-enylurea
CID 3865250
N-(1-amino-4-methylsulfonyl-1-oxobutan-2-yl)-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 3870751
1-(2-Acetamido-4-methylsulfonylbutanoyl)-4-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxamide
CID 5172683
(2S,4S)-N-[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7127927
N-[(3R,8S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-2-methylsulfanylacetamide
CID 40467417

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea (CID 3821796) is 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea is CC(C)NC(=O)NC1CCN2C(=O)C(CCS(C)(=O)=O)NC(=O)C12.
What is the InChIKey of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea?
The InChIKey is IGLUFYQIYJJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O5S/c1-8(2)15-14(21)17-9-4-6-18-11(9)12(19)16-10(13(18)20)5-7-24(3,22)23/h8-11H,4-7H2,1-3H3,(H,16,19)(H2,15,17,21).
What are the key properties of 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea?
1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea has a molecular weight of 360.44 g/mol, XLogP of -1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylsulfonylethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-propan-2-ylurea is sourced from PubChem (CID 3821796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).