ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate

C19H18N2O5 — CID 122187059

IUPACethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate
SMILESCCOC(=O)c1ncc(O)c2c1C(=O)N(CCc1ccc(C)cc1)C2=O
InChIInChI=1S/C19H18N2O5/c1-3-26-19(25)16-15-14(13(22)10-20-16)17(23)21(18(15)24)9-8-12-6-4-11(2)5-7-12/h4-7,10,22H,3,8-9H2,1-2H3
InChIKeyUAYOFCRAWVCOSH-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.11
Rot. Bonds5

About ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate

ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate (PubChem CID 122187059) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate
PubChem CID122187059
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Nameethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate
SMILESCCOC(=O)c1ncc(O)c2c1C(=O)N(CCc1ccc(C)cc1)C2=O
InChIInChI=1S/C19H18N2O5/c1-3-26-19(25)16-15-14(13(22)10-20-16)17(23)21(18(15)24)9-8-12-6-4-11(2)5-7-12/h4-7,10,22H,3,8-9H2,1-2H3
InChIKeyUAYOFCRAWVCOSH-UHFFFAOYSA-N
XLogP2.11
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.11
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-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate (CID 122187059) is ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate is CCOC(=O)c1ncc(O)c2c1C(=O)N(CCc1ccc(C)cc1)C2=O.
What is the InChIKey of ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
The InChIKey is UAYOFCRAWVCOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-3-26-19(25)16-15-14(13(22)10-20-16)17(23)21(18(15)24)9-8-12-6-4-11(2)5-7-12/h4-7,10,22H,3,8-9H2,1-2H3.
What are the key properties of ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-[2-(4-methylphenyl)ethyl]-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 122187059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).