2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one

C18H20N2O — CID 159177152

IUPAC2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1ccc(C2c3ccncc3C(=O)N2C(C)(C)C)cc1
InChIInChI=1S/C18H20N2O/c1-12-5-7-13(8-6-12)16-14-9-10-19-11-15(14)17(21)20(16)18(2,3)4/h5-11,16H,1-4H3
InChIKeyYTAZELZKWYMFKM-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.73
Rot. Bonds1

About 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one

2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 159177152) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID159177152
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCc1ccc(C2c3ccncc3C(=O)N2C(C)(C)C)cc1
InChIInChI=1S/C18H20N2O/c1-12-5-7-13(8-6-12)16-14-9-10-19-11-15(14)17(21)20(16)18(2,3)4/h5-11,16H,1-4H3
InChIKeyYTAZELZKWYMFKM-UHFFFAOYSA-N
XLogP3.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-4-(4-ethylphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856324
4-(4-butoxyphenyl)-5-tert-butyl-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856985
tert-butyl 3-oxo-1-pyridin-4-yl-1H-isoindole-2-carboxylate
CID 175771501
3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 3141387
2-(1-amino-2,4-dimethylpentan-2-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 115310335
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
CID 5345720
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-2-methylbutanenitrile
CID 55204796
2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 63644472
3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-methylbutanoic acid
CID 64700768
2-(1-hydroxy-2-methylbutan-2-yl)pyrrolo[3,4-c]pyridine-1,3-dione
CID 64555854
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630000
3-(4-methylphenyl)pyridine-4-carboxylic acid
CID 19865918

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 159177152) is 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one is Cc1ccc(C2c3ccncc3C(=O)N2C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is YTAZELZKWYMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12-5-7-13(8-6-12)16-14-9-10-19-11-15(14)17(21)20(16)18(2,3)4/h5-11,16H,1-4H3.
What are the key properties of 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 280.37 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-methylphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 159177152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).