4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C17H17N3O3 — CID 169326916

IUPAC4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)(C)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H17N3O3/c1-17(2,3)10-6-4-5-7-11(10)20-12(21)8-9-13(14(20)18)16(23)19-15(9)22/h4-8H,18H2,1-3H3,(H,19,22,23)
InChIKeyWXABQYUNIFKCLH-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.60
Rot. Bonds1

About 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169326916) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169326916
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)(C)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C17H17N3O3/c1-17(2,3)10-6-4-5-7-11(10)20-12(21)8-9-13(14(20)18)16(23)19-15(9)22/h4-8H,18H2,1-3H3,(H,19,22,23)
InChIKeyWXABQYUNIFKCLH-UHFFFAOYSA-N
XLogP1.60
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169328566
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169326916) is 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CC(C)(C)c1ccccc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is WXABQYUNIFKCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2,3)10-6-4-5-7-11(10)20-12(21)8-9-13(14(20)18)16(23)19-15(9)22/h4-8H,18H2,1-3H3,(H,19,22,23).
What are the key properties of 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 311.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169326916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).