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

C17H10N4O7 — CID 169327539

IUPAC2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESNc1c2c(cc(=O)n1-c1cccc3c1C(=O)N(CC(=O)O)C3=O)C(=O)NC2=O
InChIInChI=1S/C17H10N4O7/c18-13-12-7(14(25)19-15(12)26)4-9(22)21(13)8-3-1-2-6-11(8)17(28)20(16(6)27)5-10(23)24/h1-4H,5,18H2,(H,23,24)(H,19,25,26)
InChIKeyIIOBFHIRXGNMDL-UHFFFAOYSA-N
MW382.29 g/mol
LogP-1.02
Rot. Bonds3

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

2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 169327539) has the molecular formula C17H10N4O7 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID169327539
Molecular FormulaC17H10N4O7
Molecular Weight382.29 g/mol
Exact Mass382.05
IUPAC Name2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESNc1c2c(cc(=O)n1-c1cccc3c1C(=O)N(CC(=O)O)C3=O)C(=O)NC2=O
InChIInChI=1S/C17H10N4O7/c18-13-12-7(14(25)19-15(12)26)4-9(22)21(13)8-3-1-2-6-11(8)17(28)20(16(6)27)5-10(23)24/h1-4H,5,18H2,(H,23,24)(H,19,25,26)
InChIKeyIIOBFHIRXGNMDL-UHFFFAOYSA-N
XLogP-1.02
TPSA168.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-methylbenzoic acid
CID 169331643
4-amino-5-(2-propanoylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328184
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-[2-(2-hydroxyethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326899
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-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]acetamide
CID 169328798
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
4-amino-5-[3-(hydroxymethyl)naphthalen-2-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329605
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327069
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid (CID 169327539) is 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid is Nc1c2c(cc(=O)n1-c1cccc3c1C(=O)N(CC(=O)O)C3=O)C(=O)NC2=O.
What is the InChIKey of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is IIOBFHIRXGNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O7/c18-13-12-7(14(25)19-15(12)26)4-9(22)21(13)8-3-1-2-6-11(8)17(28)20(16(6)27)5-10(23)24/h1-4H,5,18H2,(H,23,24)(H,19,25,26).
What are the key properties of 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid?
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 382.29 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 169327539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).