2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane

C14H21N3O — CID 141120765

IUPAC2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane
SMILESc1cc(CC2NCCC3(CCNCC3)O2)ccn1
InChIInChI=1S/C14H21N3O/c1-6-15-7-2-12(1)11-13-17-10-5-14(18-13)3-8-16-9-4-14/h1-2,6-7,13,16-17H,3-5,8-11H2
InChIKeyPKBGDWKHJLQQMJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.08
Rot. Bonds2

About 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane

2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane (PubChem CID 141120765) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane
PubChem CID141120765
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane
SMILESc1cc(CC2NCCC3(CCNCC3)O2)ccn1
InChIInChI=1S/C14H21N3O/c1-6-15-7-2-12(1)11-13-17-10-5-14(18-13)3-8-16-9-4-14/h1-2,6-7,13,16-17H,3-5,8-11H2
InChIKeyPKBGDWKHJLQQMJ-UHFFFAOYSA-N
XLogP1.08
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane (CID 141120765) is 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane is c1cc(CC2NCCC3(CCNCC3)O2)ccn1.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane?
The InChIKey is PKBGDWKHJLQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-6-15-7-2-12(1)11-13-17-10-5-14(18-13)3-8-16-9-4-14/h1-2,6-7,13,16-17H,3-5,8-11H2.
What are the key properties of 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane?
2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane has a molecular weight of 247.34 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 141120765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).