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

C16H27N3O2 — CID 42823944

IUPAC2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C)NC12CCN(C(=O)CC(C)C)CC2
InChIInChI=1S/C16H27N3O2/c1-5-8-19-15(21)13(4)17-16(19)6-9-18(10-7-16)14(20)11-12(2)3/h5,12-13,17H,1,6-11H2,2-4H3
InChIKeyNISKBCRBBPZWEI-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.36
Rot. Bonds4

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

2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 42823944) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID42823944
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C)NC12CCN(C(=O)CC(C)C)CC2
InChIInChI=1S/C16H27N3O2/c1-5-8-19-15(21)13(4)17-16(19)6-9-18(10-7-16)14(20)11-12(2)3/h5,12-13,17H,1,6-11H2,2-4H3
InChIKeyNISKBCRBBPZWEI-UHFFFAOYSA-N
XLogP1.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42676871
2-Propan-2-yl-4-propyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42677384
8-(Cyclobutanecarbonyl)-2-methyl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823943
8-(Cyclobutanecarbonyl)-4-(2-methylbutyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42823947
2-(2-Methylpropyl)-8-propanoyl-4-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 91633691
8-(Cyclobutanecarbonyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478703
2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-prop-2-enylacetamide
CID 51925872
(5S)-3-(2-oxo-2-piperidin-1-ylethyl)-5-propan-2-ylimidazolidine-2,4-dione
CID 52453989
2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-prop-2-enylacetamide
CID 16317247
N-ethyl-4-prop-2-enyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
CID 24730450
N-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 37458903
2-butan-2-yl-3-oxo-N-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 45988290

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 42823944) is 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(C)NC12CCN(C(=O)CC(C)C)CC2.
What is the InChIKey of 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is NISKBCRBBPZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-8-19-15(21)13(4)17-16(19)6-9-18(10-7-16)14(20)11-12(2)3/h5,12-13,17H,1,6-11H2,2-4H3.
What are the key properties of 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 293.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(3-methylbutanoyl)-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42823944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).