1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one

C11H19N3O — CID 166115136

IUPAC1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CN(C)C2(CCNCC2)C1
InChIInChI=1S/C11H19N3O/c1-3-10(15)14-8-11(13(2)9-14)4-6-12-7-5-11/h3,12H,1,4-9H2,2H3
InChIKeyCCULSQZTFKRLNK-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.03
Rot. Bonds1

About 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one

1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one (PubChem CID 166115136) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one
PubChem CID166115136
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CN(C)C2(CCNCC2)C1
InChIInChI=1S/C11H19N3O/c1-3-10(15)14-8-11(13(2)9-14)4-6-12-7-5-11/h3,12H,1,4-9H2,2H3
InChIKeyCCULSQZTFKRLNK-UHFFFAOYSA-N
XLogP0.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one (CID 166115136) is 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one is C=CC(=O)N1CN(C)C2(CCNCC2)C1.
What is the InChIKey of 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one?
The InChIKey is CCULSQZTFKRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-10(15)14-8-11(13(2)9-14)4-6-12-7-5-11/h3,12H,1,4-9H2,2H3.
What are the key properties of 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one?
1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1,3,8-triazaspiro[4.5]decan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 166115136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).