ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

C16H13N3O5 — CID 169326707

IUPACethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C16H13N3O5/c1-2-24-16(23)8-3-5-9(6-4-8)19-11(20)7-10-12(13(19)17)15(22)18-14(10)21/h3-7H,2,17H2,1H3,(H,18,21,22)
InChIKeyQPBLGGTXYHEGER-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.48
Rot. Bonds3

About ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (PubChem CID 169326707) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
PubChem CID169326707
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Nameethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1
InChIInChI=1S/C16H13N3O5/c1-2-24-16(23)8-3-5-9(6-4-8)19-11(20)7-10-12(13(19)17)15(22)18-14(10)21/h3-7H,2,17H2,1H3,(H,18,21,22)
InChIKeyQPBLGGTXYHEGER-UHFFFAOYSA-N
XLogP0.48
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.48
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

1-adamantylmethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330580
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169331541
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329859
ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
CID 169329828
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-fluorobenzoate
CID 169328463
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
CID 169327829
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
4-amino-5-(4-hexadecoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327233
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-naphthalen-1-ylbenzamide
CID 169329856
ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
CID 169328647
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The IUPAC name of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (CID 169326707) is ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The canonical SMILES for ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is CCOC(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1.
What is the InChIKey of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The InChIKey is QPBLGGTXYHEGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-2-24-16(23)8-3-5-9(6-4-8)19-11(20)7-10-12(13(19)17)15(22)18-14(10)21/h3-7H,2,17H2,1H3,(H,18,21,22).
What are the key properties of ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate has a molecular weight of 327.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 169326707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).