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

C15H11N3O6 — CID 169326983

IUPAC4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1C(=O)O
InChIInChI=1S/C15H11N3O6/c1-24-9-4-6(2-3-7(9)15(22)23)18-10(19)5-8-11(12(18)16)14(21)17-13(8)20/h2-5H,16H2,1H3,(H,22,23)(H,17,20,21)
InChIKeyLWMOKCSVXDVHNO-UHFFFAOYSA-N
MW329.27 g/mol
LogP0.01
Rot. Bonds3

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

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid (PubChem CID 169326983) has the molecular formula C15H11N3O6 and a molecular weight of 329.27 g/mol. Its IUPAC name is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
PubChem CID169326983
Molecular FormulaC15H11N3O6
Molecular Weight329.27 g/mol
Exact Mass329.06
IUPAC Name4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1C(=O)O
InChIInChI=1S/C15H11N3O6/c1-24-9-4-6(2-3-7(9)15(22)23)18-10(19)5-8-11(12(18)16)14(21)17-13(8)20/h2-5H,16H2,1H3,(H,22,23)(H,17,20,21)
InChIKeyLWMOKCSVXDVHNO-UHFFFAOYSA-N
XLogP0.01
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330756
N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 169329586
N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]methanesulfonamide
CID 169327804
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzenesulfonamide
CID 169329629
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoic acid
CID 169327113
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid?
The IUPAC name of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid (CID 169326983) is 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid is COc1cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)ccc1C(=O)O.
What is the InChIKey of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid?
The InChIKey is LWMOKCSVXDVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O6/c1-24-9-4-6(2-3-7(9)15(22)23)18-10(19)5-8-11(12(18)16)14(21)17-13(8)20/h2-5H,16H2,1H3,(H,22,23)(H,17,20,21).
What are the key properties of 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid?
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid has a molecular weight of 329.27 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid is sourced from PubChem (CID 169326983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).