4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one

C12H21N3O — CID 91022544

IUPAC4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1C(=O)CNC12CCNCC2
InChIInChI=1S/C12H21N3O/c1-10(2)3-8-15-11(16)9-14-12(15)4-6-13-7-5-12/h3,13-14H,4-9H2,1-2H3
InChIKeyIZMOXHOUTJJHMI-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.46
Rot. Bonds2

About 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one

4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 91022544) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID91022544
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1C(=O)CNC12CCNCC2
InChIInChI=1S/C12H21N3O/c1-10(2)3-8-15-11(16)9-14-12(15)4-6-13-7-5-12/h3,13-14H,4-9H2,1-2H3
InChIKeyIZMOXHOUTJJHMI-UHFFFAOYSA-N
XLogP0.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 91022544) is 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one is CC(C)=CCN1C(=O)CNC12CCNCC2.
What is the InChIKey of 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is IZMOXHOUTJJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-10(2)3-8-15-11(16)9-14-12(15)4-6-13-7-5-12/h3,13-14H,4-9H2,1-2H3.
What are the key properties of 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one?
4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 223.32 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91022544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).