N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine

C14H29N3O2S — CID 79931278

IUPACN-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine
SMILESCCCNCCS(=O)(=O)N1CC2CCCCN2CC1C
InChIInChI=1S/C14H29N3O2S/c1-3-7-15-8-10-20(18,19)17-12-14-6-4-5-9-16(14)11-13(17)2/h13-15H,3-12H2,1-2H3
InChIKeyIIBVWWASQZZION-UHFFFAOYSA-N
MW303.47 g/mol
LogP0.87
Rot. Bonds6

About N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine

N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine (PubChem CID 79931278) has the molecular formula C14H29N3O2S and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine
PubChem CID79931278
Molecular FormulaC14H29N3O2S
Molecular Weight303.47 g/mol
Exact Mass303.20
IUPAC NameN-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine
SMILESCCCNCCS(=O)(=O)N1CC2CCCCN2CC1C
InChIInChI=1S/C14H29N3O2S/c1-3-7-15-8-10-20(18,19)17-12-14-6-4-5-9-16(14)11-13(17)2/h13-15H,3-12H2,1-2H3
InChIKeyIIBVWWASQZZION-UHFFFAOYSA-N
XLogP0.87
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,8aR)-3-methyl-2-propylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425480
methyl 4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]butanoate
CID 78993753
N-[2-(2,3,5-trimethylpiperidin-1-yl)sulfonylethyl]propan-1-amine
CID 114597684
3-methyl-2-pyrrolidin-3-ylsulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79924714
2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]propanethioamide
CID 79931312
N-butyl-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbothioamide
CID 115633568
2-methyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-propylbutan-1-amine
CID 79945409
4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-propylpentan-2-amine
CID 79931477
N-ethyl-3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butan-1-amine
CID 79924535
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine
CID 82752302
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
N-[2-(3-propan-2-ylpyrrolidin-1-yl)sulfonylethyl]propan-1-amine
CID 113419411

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine (CID 79931278) is N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine is CCCNCCS(=O)(=O)N1CC2CCCCN2CC1C.
What is the InChIKey of N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine?
The InChIKey is IIBVWWASQZZION-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S/c1-3-7-15-8-10-20(18,19)17-12-14-6-4-5-9-16(14)11-13(17)2/h13-15H,3-12H2,1-2H3.
What are the key properties of N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine?
N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)sulfonyl]ethyl]propan-1-amine is sourced from PubChem (CID 79931278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).