3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal

C12H15N3O3 — CID 153363100

IUPAC3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal
SMILESO=CCCc1c[nH]c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C12H15N3O3/c16-3-1-2-9-4-13-11(17)10(14-9)15-5-12(6-15)7-18-8-12/h3-4H,1-2,5-8H2,(H,13,17)
InChIKeyXPAATRXCYIFTNS-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.26
Rot. Bonds4

About 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal

3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal (PubChem CID 153363100) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal.

Molecular Properties

Compound Name3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal
PubChem CID153363100
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal
SMILESO=CCCc1c[nH]c(=O)c(N2CC3(COC3)C2)n1
InChIInChI=1S/C12H15N3O3/c16-3-1-2-9-4-13-11(17)10(14-9)15-5-12(6-15)7-18-8-12/h3-4H,1-2,5-8H2,(H,13,17)
InChIKeyXPAATRXCYIFTNS-UHFFFAOYSA-N
XLogP-0.26
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal?
The IUPAC name of 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal (CID 153363100) is 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal.
What is the SMILES notation for 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal?
The canonical SMILES for 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal is O=CCCc1c[nH]c(=O)c(N2CC3(COC3)C2)n1.
What is the InChIKey of 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal?
The InChIKey is XPAATRXCYIFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-3-1-2-9-4-13-11(17)10(14-9)15-5-12(6-15)7-18-8-12/h3-4H,1-2,5-8H2,(H,13,17).
What are the key properties of 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal?
3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal has a molecular weight of 249.27 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-oxo-1H-pyrazin-3-yl]propanal is sourced from PubChem (CID 153363100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).