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

C14H17N3O3 — CID 144644697

IUPAC2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN1CCC2(CC1)N=C(c1ccc(O)c(O)c1)NC2=O
InChIInChI=1S/C14H17N3O3/c1-17-6-4-14(5-7-17)13(20)15-12(16-14)9-2-3-10(18)11(19)8-9/h2-3,8,18-19H,4-7H2,1H3,(H,15,16,20)
InChIKeyCVDQDTKJCPUTPK-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.44
Rot. Bonds1

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

2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 144644697) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID144644697
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN1CCC2(CC1)N=C(c1ccc(O)c(O)c1)NC2=O
InChIInChI=1S/C14H17N3O3/c1-17-6-4-14(5-7-17)13(20)15-12(16-14)9-2-3-10(18)11(19)8-9/h2-3,8,18-19H,4-7H2,1H3,(H,15,16,20)
InChIKeyCVDQDTKJCPUTPK-UHFFFAOYSA-N
XLogP0.44
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[3-(4-Oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)phenyl] hypofluorite
CID 90464704
[4-(4-Oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl)phenyl] hypofluorite
CID 117789539
2-(3-Fluoro-4-hydroxyphenyl)-8-hydroxy-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 136622473
N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4975370
7-[(3,4-Dihydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865058
7-[(3,4-Dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865065
8-[(3-Ethoxy-4-hydroxyphenyl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 25122693
2-(3-Hydroxyphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66827377
1-[4-[(3,4-Dihydroxyphenyl)methyl]piperazin-1-yl]-2-(dimethylamino)-2-methylbutan-1-one
CID 71188806
2-(3,4-dihydroxyphenyl)-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136147046
N-butyl-1-(cyclohexylmethyl)-2-(4-hydroxyphenyl)-5-methyl-4,5-dihydroimidazole-4-carboxamide
CID 136475841
8-Ethenylsulfonyl-2-(4-hydroxyphenyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 136622471

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 144644697) is 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN1CCC2(CC1)N=C(c1ccc(O)c(O)c1)NC2=O.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is CVDQDTKJCPUTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-6-4-14(5-7-17)13(20)15-12(16-14)9-2-3-10(18)11(19)8-9/h2-3,8,18-19H,4-7H2,1H3,(H,15,16,20).
What are the key properties of 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 275.31 g/mol, XLogP of 0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 144644697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).