4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

C20H21N3O2 — CID 118742841

IUPAC4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC3(CC2)CC(Oc2cccnc2)CO3)cc1
InChIInChI=1S/C20H21N3O2/c21-13-16-3-5-17(6-4-16)23-10-7-20(8-11-23)12-19(15-24-20)25-18-2-1-9-22-14-18/h1-6,9,14,19H,7-8,10-12,15H2
InChIKeyWQCVYHJWQVAIRA-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.16
Rot. Bonds3

About 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 118742841) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID118742841
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC3(CC2)CC(Oc2cccnc2)CO3)cc1
InChIInChI=1S/C20H21N3O2/c21-13-16-3-5-17(6-4-16)23-10-7-20(8-11-23)12-19(15-24-20)25-18-2-1-9-22-14-18/h1-6,9,14,19H,7-8,10-12,15H2
InChIKeyWQCVYHJWQVAIRA-UHFFFAOYSA-N
XLogP3.16
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (CID 118742841) is 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is N#Cc1ccc(N2CCC3(CC2)CC(Oc2cccnc2)CO3)cc1.
What is the InChIKey of 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is WQCVYHJWQVAIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c21-13-16-3-5-17(6-4-16)23-10-7-20(8-11-23)12-19(15-24-20)25-18-2-1-9-22-14-18/h1-6,9,14,19H,7-8,10-12,15H2.
What are the key properties of 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 118742841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).