9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

C13H21N3O — CID 74247280

IUPAC9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
SMILESc1c[nH]c(CN2CCC3(CCOCC3)CC2)n1
InChIInChI=1S/C13H21N3O/c1-7-16(11-12-14-5-6-15-12)8-2-13(1)3-9-17-10-4-13/h5-6H,1-4,7-11H2,(H,14,15)
InChIKeyRCEGEWGMLSXYKE-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.80
Rot. Bonds2

About 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 74247280) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
PubChem CID74247280
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
SMILESc1c[nH]c(CN2CCC3(CCOCC3)CC2)n1
InChIInChI=1S/C13H21N3O/c1-7-16(11-12-14-5-6-15-12)8-2-13(1)3-9-17-10-4-13/h5-6H,1-4,7-11H2,(H,14,15)
InChIKeyRCEGEWGMLSXYKE-UHFFFAOYSA-N
XLogP1.80
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane (CID 74247280) is 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane is c1c[nH]c(CN2CCC3(CCOCC3)CC2)n1.
What is the InChIKey of 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is RCEGEWGMLSXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-7-16(11-12-14-5-6-15-12)8-2-13(1)3-9-17-10-4-13/h5-6H,1-4,7-11H2,(H,14,15).
What are the key properties of 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane?
9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 235.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-imidazol-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 74247280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).