6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid

C17H11N3O6S — CID 169331497

IUPAC6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
SMILESNc1c2c(cc(=O)n1-c1ccc3cc(S(=O)(=O)O)ccc3c1)C(=O)NC2=O
InChIInChI=1S/C17H11N3O6S/c18-15-14-12(16(22)19-17(14)23)7-13(21)20(15)10-3-1-9-6-11(27(24,25)26)4-2-8(9)5-10/h1-7H,18H2,(H,19,22,23)(H,24,25,26)
InChIKeyYXGYKCLWZQFXDS-UHFFFAOYSA-N
MW385.36 g/mol
LogP0.70
Rot. Bonds2

About 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid

6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid (PubChem CID 169331497) has the molecular formula C17H11N3O6S and a molecular weight of 385.36 g/mol. Its IUPAC name is 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
PubChem CID169331497
Molecular FormulaC17H11N3O6S
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC Name6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid
SMILESNc1c2c(cc(=O)n1-c1ccc3cc(S(=O)(=O)O)ccc3c1)C(=O)NC2=O
InChIInChI=1S/C17H11N3O6S/c18-15-14-12(16(22)19-17(14)23)7-13(21)20(15)10-3-1-9-6-11(27(24,25)26)4-2-8(9)5-10/h1-7H,18H2,(H,19,22,23)(H,24,25,26)
InChIKeyYXGYKCLWZQFXDS-UHFFFAOYSA-N
XLogP0.70
TPSA148.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-(1-methylindol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328611
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-amino-5-(2-methyl-1-benzofuran-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327876
4-amino-5-(3-fluoroquinolin-7-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329246
4-amino-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327247
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid?
The IUPAC name of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid (CID 169331497) is 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid?
The canonical SMILES for 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid is Nc1c2c(cc(=O)n1-c1ccc3cc(S(=O)(=O)O)ccc3c1)C(=O)NC2=O.
What is the InChIKey of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid?
The InChIKey is YXGYKCLWZQFXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6S/c18-15-14-12(16(22)19-17(14)23)7-13(21)20(15)10-3-1-9-6-11(27(24,25)26)4-2-8(9)5-10/h1-7H,18H2,(H,19,22,23)(H,24,25,26).
What are the key properties of 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid?
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid has a molecular weight of 385.36 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 169331497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).