5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one

C14H17N3O2 — CID 139384003

IUPAC5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one
SMILESCOc1ccc(CN2C=NCCC23CNC3=O)cc1
InChIInChI=1S/C14H17N3O2/c1-19-12-4-2-11(3-5-12)8-17-10-15-7-6-14(17)9-16-13(14)18/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyYOOPPJYSRAAJSA-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.80
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one

5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one (PubChem CID 139384003) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one
PubChem CID139384003
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one
SMILESCOc1ccc(CN2C=NCCC23CNC3=O)cc1
InChIInChI=1S/C14H17N3O2/c1-19-12-4-2-11(3-5-12)8-17-10-15-7-6-14(17)9-16-13(14)18/h2-5,10H,6-9H2,1H3,(H,16,18)
InChIKeyYOOPPJYSRAAJSA-UHFFFAOYSA-N
XLogP0.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one (CID 139384003) is 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one is COc1ccc(CN2C=NCCC23CNC3=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one?
The InChIKey is YOOPPJYSRAAJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-12-4-2-11(3-5-12)8-17-10-15-7-6-14(17)9-16-13(14)18/h2-5,10H,6-9H2,1H3,(H,16,18).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one?
5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one has a molecular weight of 259.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-2,5,7-triazaspiro[3.5]non-6-en-3-one is sourced from PubChem (CID 139384003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).