[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C16H21N5O4 — CID 135103059

IUPAC[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCC2(CC1)CC(O)(CO)CCO2
InChIInChI=1S/C16H21N5O4/c22-11-15(24)4-9-25-16(10-15)2-7-20(8-3-16)13(23)12-18-14-17-5-1-6-21(14)19-12/h1,5-6,22,24H,2-4,7-11H2
InChIKeyJBVFZBWWCDBEFZ-UHFFFAOYSA-N
MW347.38 g/mol
LogP-0.37
Rot. Bonds2

About [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 135103059) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
PubChem CID135103059
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
SMILESO=C(c1nc2ncccn2n1)N1CCC2(CC1)CC(O)(CO)CCO2
InChIInChI=1S/C16H21N5O4/c22-11-15(24)4-9-25-16(10-15)2-7-20(8-3-16)13(23)12-18-14-17-5-1-6-21(14)19-12/h1,5-6,22,24H,2-4,7-11H2
InChIKeyJBVFZBWWCDBEFZ-UHFFFAOYSA-N
XLogP-0.37
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 135103059) is [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is O=C(c1nc2ncccn2n1)N1CCC2(CC1)CC(O)(CO)CCO2.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
The InChIKey is JBVFZBWWCDBEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c22-11-15(24)4-9-25-16(10-15)2-7-20(8-3-16)13(23)12-18-14-17-5-1-6-21(14)19-12/h1,5-6,22,24H,2-4,7-11H2.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?
[4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 347.38 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 135103059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).