2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C22H25N5O2 — CID 138998935

IUPAC2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cn1nc2ccccn2c1=O)N1CCC2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C22H25N5O2/c28-20(15-27-21(29)26-11-5-4-8-19(26)23-27)25-13-10-22(17-25)9-12-24(16-22)14-18-6-2-1-3-7-18/h1-8,11H,9-10,12-17H2
InChIKeyGLEFCXWRFRVKGT-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.62
Rot. Bonds4

About 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 138998935) has the molecular formula C22H25N5O2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID138998935
Molecular FormulaC22H25N5O2
Molecular Weight391.47 g/mol
Exact Mass391.20
IUPAC Name2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(Cn1nc2ccccn2c1=O)N1CCC2(CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C22H25N5O2/c28-20(15-27-21(29)26-11-5-4-8-19(26)23-27)25-13-10-22(17-25)9-12-24(16-22)14-18-6-2-1-3-7-18/h1-8,11H,9-10,12-17H2
InChIKeyGLEFCXWRFRVKGT-UHFFFAOYSA-N
XLogP1.62
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 138998935) is 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(Cn1nc2ccccn2c1=O)N1CCC2(CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is GLEFCXWRFRVKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c28-20(15-27-21(29)26-11-5-4-8-19(26)23-27)25-13-10-22(17-25)9-12-24(16-22)14-18-6-2-1-3-7-18/h1-8,11H,9-10,12-17H2.
What are the key properties of 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 391.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 138998935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).