3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

C14H17N3O — CID 7470561

IUPAC3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCNCC3)NC2=O)cc1
InChIInChI=1S/C14H17N3O/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18)
InChIKeyYRANTLUSYKUPHY-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.99
Rot. Bonds1

About 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one

3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 7470561) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
PubChem CID7470561
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(C2=NC3(CCNCC3)NC2=O)cc1
InChIInChI=1S/C14H17N3O/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18)
InChIKeyYRANTLUSYKUPHY-UHFFFAOYSA-N
XLogP0.99
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one (CID 7470561) is 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is Cc1ccc(C2=NC3(CCNCC3)NC2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is YRANTLUSYKUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one?
3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 243.31 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 7470561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).