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

C17H16N4O5S — CID 169327689

IUPAC4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1S(=O)(=O)N1CCCC1)C(=O)NC2=O
InChIInChI=1S/C17H16N4O5S/c18-15-14-10(16(23)19-17(14)24)9-13(22)21(15)11-5-1-2-6-12(11)27(25,26)20-7-3-4-8-20/h1-2,5-6,9H,3-4,7-8,18H2,(H,19,23,24)
InChIKeyYDFBQVSMOPGDOI-UHFFFAOYSA-N
MW388.41 g/mol
LogP0.09
Rot. Bonds3

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

4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327689) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327689
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccccc1S(=O)(=O)N1CCCC1)C(=O)NC2=O
InChIInChI=1S/C17H16N4O5S/c18-15-14-10(16(23)19-17(14)24)9-13(22)21(15)11-5-1-2-6-12(11)27(25,26)20-7-3-4-8-20/h1-2,5-6,9H,3-4,7-8,18H2,(H,19,23,24)
InChIKeyYDFBQVSMOPGDOI-UHFFFAOYSA-N
XLogP0.09
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N,N-dicyclohexylbenzenesulfonamide
CID 169330130
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327740
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(1,3-benzodioxol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328558
4-amino-5-[2-(2-fluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329599
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327689) is 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccccc1S(=O)(=O)N1CCCC1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is YDFBQVSMOPGDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c18-15-14-10(16(23)19-17(14)24)9-13(22)21(15)11-5-1-2-6-12(11)27(25,26)20-7-3-4-8-20/h1-2,5-6,9H,3-4,7-8,18H2,(H,19,23,24).
What are the key properties of 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 388.41 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).