ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate

C17H15N3O4 — CID 127034658

IUPACethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1ncc2c(c1N)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C17H15N3O4/c1-2-24-17(23)14-13(18)12-11(8-19-14)15(21)20(16(12)22)9-10-6-4-3-5-7-10/h3-8H,2,9,18H2,1H3
InChIKeyWNYQIPHOTIVUJU-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.64
Rot. Bonds4

About ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate

ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate (PubChem CID 127034658) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate
PubChem CID127034658
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Nameethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1ncc2c(c1N)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C17H15N3O4/c1-2-24-17(23)14-13(18)12-11(8-19-14)15(21)20(16(12)22)9-10-6-4-3-5-7-10/h3-8H,2,9,18H2,1H3
InChIKeyWNYQIPHOTIVUJU-UHFFFAOYSA-N
XLogP1.64
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate (CID 127034658) is ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate is CCOC(=O)c1ncc2c(c1N)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is WNYQIPHOTIVUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-24-17(23)14-13(18)12-11(8-19-14)15(21)20(16(12)22)9-10-6-4-3-5-7-10/h3-8H,2,9,18H2,1H3.
What are the key properties of ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate?
ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 325.32 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-2-benzyl-1,3-dioxopyrrolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 127034658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).