2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile

C21H19N5O2 — CID 25073188

IUPAC2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C3CCC4(CC3)CN(c3ccccn3)C(=O)O4)[nH]c2c1
InChIInChI=1S/C21H19N5O2/c22-12-14-4-5-16-17(11-14)25-19(24-16)15-6-8-21(9-7-15)13-26(20(27)28-21)18-3-1-2-10-23-18/h1-5,10-11,15H,6-9,13H2,(H,24,25)
InChIKeyIKTHKTKJDNSGAQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.88
Rot. Bonds2

About 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile

2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile (PubChem CID 25073188) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile
PubChem CID25073188
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2nc(C3CCC4(CC3)CN(c3ccccn3)C(=O)O4)[nH]c2c1
InChIInChI=1S/C21H19N5O2/c22-12-14-4-5-16-17(11-14)25-19(24-16)15-6-8-21(9-7-15)13-26(20(27)28-21)18-3-1-2-10-23-18/h1-5,10-11,15H,6-9,13H2,(H,24,25)
InChIKeyIKTHKTKJDNSGAQ-UHFFFAOYSA-N
XLogP3.88
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile (CID 25073188) is 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(C3CCC4(CC3)CN(c3ccccn3)C(=O)O4)[nH]c2c1.
What is the InChIKey of 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile?
The InChIKey is IKTHKTKJDNSGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c22-12-14-4-5-16-17(11-14)25-19(24-16)15-6-8-21(9-7-15)13-26(20(27)28-21)18-3-1-2-10-23-18/h1-5,10-11,15H,6-9,13H2,(H,24,25).
What are the key properties of 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile?
2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-8-yl)-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 25073188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).