6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde

C13H15N3O2 — CID 82863867

IUPAC6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(N2CCN3C(=O)CCC3C2)nc1
InChIInChI=1S/C13H15N3O2/c17-9-10-1-3-12(14-7-10)15-5-6-16-11(8-15)2-4-13(16)18/h1,3,7,9,11H,2,4-6,8H2
InChIKeyDZHUFXUJTMGKSM-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.71
Rot. Bonds2

About 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde

6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde (PubChem CID 82863867) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde
PubChem CID82863867
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde
SMILESO=Cc1ccc(N2CCN3C(=O)CCC3C2)nc1
InChIInChI=1S/C13H15N3O2/c17-9-10-1-3-12(14-7-10)15-5-6-16-11(8-15)2-4-13(16)18/h1,3,7,9,11H,2,4-6,8H2
InChIKeyDZHUFXUJTMGKSM-UHFFFAOYSA-N
XLogP0.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(aminomethyl)pyrazin-2-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82857162
2-(5-aminopyrazin-2-yl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862708
6-(3-fluoropyrrolidin-1-yl)pyridine-3-carbaldehyde
CID 165460442
3-methyl-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82863154
6-(4-ethyl-3-methylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80631815
6-(6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl)pyridine-3-carbaldehyde
CID 142327415
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793
2-bromo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114060074
6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 139017720
6-(4-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80638888
1-[1-(5-methylsulfanyl-2-pyridinyl)pyrrolidin-3-yl]pyrrolidin-2-one
CID 91602124
2-[4-(1-hydroxyethyl)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82862873

Frequently Asked Questions

What is the IUPAC name of 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde (CID 82863867) is 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde is O=Cc1ccc(N2CCN3C(=O)CCC3C2)nc1.
What is the InChIKey of 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde?
The InChIKey is DZHUFXUJTMGKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-9-10-1-3-12(14-7-10)15-5-6-16-11(8-15)2-4-13(16)18/h1,3,7,9,11H,2,4-6,8H2.
What are the key properties of 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde?
6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde has a molecular weight of 245.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 82863867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).