2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

C13H25N3O — CID 82862741

IUPAC2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)NCCCN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H25N3O/c1-11(2)14-6-3-7-15-8-9-16-12(10-15)4-5-13(16)17/h11-12,14H,3-10H2,1-2H3
InChIKeySNZQKZLXSOJJSP-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.68
Rot. Bonds5

About 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one

2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (PubChem CID 82862741) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.

Molecular Properties

Compound Name2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
PubChem CID82862741
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
SMILESCC(C)NCCCN1CCN2C(=O)CCC2C1
InChIInChI=1S/C13H25N3O/c1-11(2)14-6-3-7-15-8-9-16-12(10-15)4-5-13(16)17/h11-12,14H,3-10H2,1-2H3
InChIKeySNZQKZLXSOJJSP-UHFFFAOYSA-N
XLogP0.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The IUPAC name of 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one (CID 82862741) is 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one.
What is the SMILES notation for 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The canonical SMILES for 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is CC(C)NCCCN1CCN2C(=O)CCC2C1.
What is the InChIKey of 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
The InChIKey is SNZQKZLXSOJJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-11(2)14-6-3-7-15-8-9-16-12(10-15)4-5-13(16)17/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one?
2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one has a molecular weight of 239.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propan-2-ylamino)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one is sourced from PubChem (CID 82862741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).