[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine

C13H22N4O2S — CID 79925096

IUPAC[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine
SMILESNCc1cc(S(=O)(=O)N2CCN3CCCCC3C2)c[nH]1
InChIInChI=1S/C13H22N4O2S/c14-8-11-7-13(9-15-11)20(18,19)17-6-5-16-4-2-1-3-12(16)10-17/h7,9,12,15H,1-6,8,10,14H2
InChIKeyWFKHFBLQIBILQM-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.33
Rot. Bonds3

About [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine

[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine (PubChem CID 79925096) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine
PubChem CID79925096
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine
SMILESNCc1cc(S(=O)(=O)N2CCN3CCCCC3C2)c[nH]1
InChIInChI=1S/C13H22N4O2S/c14-8-11-7-13(9-15-11)20(18,19)17-6-5-16-4-2-1-3-12(16)10-17/h7,9,12,15H,1-6,8,10,14H2
InChIKeyWFKHFBLQIBILQM-UHFFFAOYSA-N
XLogP0.33
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 63174821
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
2-[5-(chloromethyl)thiophen-3-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79937168
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126767108
2-[5-(chloromethyl)-2-methylthiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79919131
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 79919948
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 79920449
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
[4-(4-cyclohexylpiperazin-1-yl)sulfonylphenyl]methanamine
CID 154513056
2-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920179
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine?
The IUPAC name of [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine (CID 79925096) is [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine.
What is the SMILES notation for [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine?
The canonical SMILES for [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine is NCc1cc(S(=O)(=O)N2CCN3CCCCC3C2)c[nH]1.
What is the InChIKey of [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine?
The InChIKey is WFKHFBLQIBILQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c14-8-11-7-13(9-15-11)20(18,19)17-6-5-16-4-2-1-3-12(16)10-17/h7,9,12,15H,1-6,8,10,14H2.
What are the key properties of [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine?
[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine has a molecular weight of 298.41 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyrrol-2-yl]methanamine is sourced from PubChem (CID 79925096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).