4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H14N4O4 — CID 169328731

IUPAC4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(N3Cc4ccccc4C3=O)cc1)C(=O)NC2=O
InChIInChI=1S/C21H14N4O4/c22-18-17-15(19(27)23-20(17)28)9-16(26)25(18)13-7-5-12(6-8-13)24-10-11-3-1-2-4-14(11)21(24)29/h1-9H,10,22H2,(H,23,27,28)
InChIKeyWTINOGIJFQMMLN-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.46
Rot. Bonds2

About 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328731) has the molecular formula C21H14N4O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328731
Molecular FormulaC21H14N4O4
Molecular Weight386.37 g/mol
Exact Mass386.10
IUPAC Name4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(N3Cc4ccccc4C3=O)cc1)C(=O)NC2=O
InChIInChI=1S/C21H14N4O4/c22-18-17-15(19(27)23-20(17)28)9-16(26)25(18)13-7-5-12(6-8-13)24-10-11-3-1-2-4-14(11)21(24)29/h1-9H,10,22H2,(H,23,27,28)
InChIKeyWTINOGIJFQMMLN-UHFFFAOYSA-N
XLogP1.46
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329693
4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328750
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
4-amino-5-[4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329920
4-amino-5-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329456
4-amino-5-[4-(4-benzoylpiperazin-1-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328735
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]isoindole-1,3-dione
CID 168517450
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
4-amino-5-[4-(oxetan-3-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330326

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328731) is 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(N3Cc4ccccc4C3=O)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is WTINOGIJFQMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O4/c22-18-17-15(19(27)23-20(17)28)9-16(26)25(18)13-7-5-12(6-8-13)24-10-11-3-1-2-4-14(11)21(24)29/h1-9H,10,22H2,(H,23,27,28).
What are the key properties of 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 386.37 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(3-oxo-1H-isoindol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).