4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione

C25H42N2O3 — CID 178108739

IUPAC4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione
SMILESC=C/C=C\C=C.CC.CC(=O)CCCC(=O)N1CCCC1.O=CN1CCCC12CC2
InChIInChI=1S/C10H17NO2.C7H11NO.C6H8.C2H6/c1-9(12)5-4-6-10(13)11-7-2-3-8-11;9-6-8-5-1-2-7(8)3-4-7;1-3-5-6-4-2;1-2/h2-8H2,1H3;6H,1-5H2;3-6H,1-2H2;1-2H3/b;;6-5-;
InChIKeyNJOQBNDQXUITLM-MBNGEVHQSA-N
MW418.62 g/mol
LogP5.08
Rot. Bonds7

About 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione

4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione (PubChem CID 178108739) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione.

Molecular Properties

Compound Name4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione
PubChem CID178108739
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione
SMILESC=C/C=C\C=C.CC.CC(=O)CCCC(=O)N1CCCC1.O=CN1CCCC12CC2
InChIInChI=1S/C10H17NO2.C7H11NO.C6H8.C2H6/c1-9(12)5-4-6-10(13)11-7-2-3-8-11;9-6-8-5-1-2-7(8)3-4-7;1-3-5-6-4-2;1-2/h2-8H2,1H3;6H,1-5H2;3-6H,1-2H2;1-2H3/b;;6-5-;
InChIKeyNJOQBNDQXUITLM-MBNGEVHQSA-N
XLogP5.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-azaspiro[2.4]heptane-4-carbaldehyde
CID 166139649
4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;ethane;methanamine;methane;5-[methyl-[3-(trifluoromethyl)cyclobutyl]amino]-1-pyrrolidin-1-ylhexan-1-one
CID 178108583
ethane;1-piperidin-1-ylpent-4-en-1-one
CID 144506821
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(4-methylpiperidin-1-yl)hexane-1,5-dione
CID 156884864
4-prop-2-enoxy-1-pyrrolidin-1-ylbutan-1-one
CID 101499982
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
5-(azetidin-1-yl)-5-oxopentanal
CID 142529697
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578
5-hydroxy-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 170029920

Frequently Asked Questions

What is the IUPAC name of 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione?
The IUPAC name of 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione (CID 178108739) is 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione.
What is the SMILES notation for 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione?
The canonical SMILES for 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione is C=C/C=C\C=C.CC.CC(=O)CCCC(=O)N1CCCC1.O=CN1CCCC12CC2.
What is the InChIKey of 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione?
The InChIKey is NJOQBNDQXUITLM-MBNGEVHQSA-N. The full InChI is InChI=1S/C10H17NO2.C7H11NO.C6H8.C2H6/c1-9(12)5-4-6-10(13)11-7-2-3-8-11;9-6-8-5-1-2-7(8)3-4-7;1-3-5-6-4-2;1-2/h2-8H2,1H3;6H,1-5H2;3-6H,1-2H2;1-2H3/b;;6-5-;.
What are the key properties of 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione?
4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione has a molecular weight of 418.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaspiro[2.4]heptane-4-carbaldehyde;ethane;(3Z)-hexa-1,3,5-triene;1-pyrrolidin-1-ylhexane-1,5-dione is sourced from PubChem (CID 178108739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).