[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine

C14H27N3O2S — CID 79940771

IUPAC[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine
SMILESCC1CN2CCCC2CN1C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C14H27N3O2S/c1-12-8-16-6-2-4-13(16)9-17(12)14(10-15)5-3-7-20(18,19)11-14/h12-13H,2-11,15H2,1H3
InChIKeyDGZXTGREBNQUFJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP0.06
Rot. Bonds2

About [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine

[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine (PubChem CID 79940771) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine
PubChem CID79940771
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine
SMILESCC1CN2CCCC2CN1C1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C14H27N3O2S/c1-12-8-16-6-2-4-13(16)9-17(12)14(10-15)5-3-7-20(18,19)11-14/h12-13H,2-11,15H2,1H3
InChIKeyDGZXTGREBNQUFJ-UHFFFAOYSA-N
XLogP0.06
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine with MolForge

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Related Compounds

[1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclopentyl]methanamine
CID 79941280
[1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclopropyl]methanamine
CID 106661319
[4-ethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methanamine
CID 79941138
[3,5-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclohexyl]methanamine
CID 79941063
[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923838
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 65319426
[3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)oxolan-3-yl]methanamine
CID 79931105
[3-(2-methylpiperidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 63162443
[3-(2-ethylpiperidin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63921849
[3-(5-ethyl-2-methylmorpholin-4-yl)-1,1-dioxothian-3-yl]methanamine
CID 63922853
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclooctyl]methanamine
CID 79937680
[3-[3-(methoxymethyl)pyrrolidin-1-yl]-1,1-dioxothian-3-yl]methanamine
CID 64571099

Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine?
The IUPAC name of [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine (CID 79940771) is [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine.
What is the SMILES notation for [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine?
The canonical SMILES for [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine is CC1CN2CCCC2CN1C1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine?
The InChIKey is DGZXTGREBNQUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-12-8-16-6-2-4-13(16)9-17(12)14(10-15)5-3-7-20(18,19)11-14/h12-13H,2-11,15H2,1H3.
What are the key properties of [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine?
[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine has a molecular weight of 301.46 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine is sourced from PubChem (CID 79940771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).