9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane

C21H27N3O2 — CID 131662657

IUPAC9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
SMILESc1cncc(OCC2COCCC23CCN(Cc2ccncc2)CC3)c1
InChIInChI=1S/C21H27N3O2/c1-2-20(14-23-8-1)26-17-19-16-25-13-7-21(19)5-11-24(12-6-21)15-18-3-9-22-10-4-18/h1-4,8-10,14,19H,5-7,11-13,15-17H2
InChIKeySDISEFMXTUZTDZ-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.17
Rot. Bonds5

About 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane

9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 131662657) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
PubChem CID131662657
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
SMILESc1cncc(OCC2COCCC23CCN(Cc2ccncc2)CC3)c1
InChIInChI=1S/C21H27N3O2/c1-2-20(14-23-8-1)26-17-19-16-25-13-7-21(19)5-11-24(12-6-21)15-18-3-9-22-10-4-18/h1-4,8-10,14,19H,5-7,11-13,15-17H2
InChIKeySDISEFMXTUZTDZ-UHFFFAOYSA-N
XLogP3.17
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-9-(cyclopropylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97485813
(5R)-9-methylsulfonyl-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97475976
2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131647418
cyclopent-3-en-1-yl-[(5S)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97476184
(5R)-9-(furan-3-ylmethyl)-5-(pyrazin-2-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97483738
(8R)-2-(pyridin-4-ylmethyl)-8-(pyridin-3-yloxymethyl)-5-oxa-2-azaspiro[3.4]octane
CID 124789845
2-cyclopropyl-1-[5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155836455
4-(2-pyridin-3-yloxyethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131677503
(5S)-5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97475433
(4S,5S)-7-(pyridin-3-ylmethyl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97483654
5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155853740
(4S,5S)-9-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375156

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane (CID 131662657) is 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane is c1cncc(OCC2COCCC23CCN(Cc2ccncc2)CC3)c1.
What is the InChIKey of 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is SDISEFMXTUZTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-20(14-23-8-1)26-17-19-16-25-13-7-21(19)5-11-24(12-6-21)15-18-3-9-22-10-4-18/h1-4,8-10,14,19H,5-7,11-13,15-17H2.
What are the key properties of 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane?
9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 353.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridin-4-ylmethyl)-5-(pyridin-3-yloxymethyl)-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 131662657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).