[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine

C12H21N5O — CID 114218062

IUPAC[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC1CN2CCCC2CN1Cc1noc(CN)n1
InChIInChI=1S/C12H21N5O/c1-9-6-16-4-2-3-10(16)7-17(9)8-11-14-12(5-13)18-15-11/h9-10H,2-8,13H2,1H3
InChIKeyBCAQZZLFYVQXDE-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.20
Rot. Bonds3

About [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 114218062) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID114218062
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCC1CN2CCCC2CN1Cc1noc(CN)n1
InChIInChI=1S/C12H21N5O/c1-9-6-16-4-2-3-10(16)7-17(9)8-11-14-12(5-13)18-15-11/h9-10H,2-8,13H2,1H3
InChIKeyBCAQZZLFYVQXDE-UHFFFAOYSA-N
XLogP0.20
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine with MolForge

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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)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 114218062) is [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-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)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine is CC1CN2CCCC2CN1Cc1noc(CN)n1.
What is the InChIKey of [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is BCAQZZLFYVQXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-9-6-16-4-2-3-10(16)7-17(9)8-11-14-12(5-13)18-15-11/h9-10H,2-8,13H2,1H3.
What are the key properties of [3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 251.33 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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)methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 114218062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).