Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate

C₂₀H₂₃NO₅ — CID 135002921

About Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate

Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (PubChem CID 135002921) has the molecular formula C₂₀H₂₃NO₅ and a molecular weight of 357.41 g/mol. Its IUPAC name is diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.

Molecular Properties

• Compound Name: Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
• PubChem CID: 135002921
• Molecular Formula: C₂₀H₂₃NO₅
• Molecular Weight: 357.41 g/mol
• Exact Mass: 357.16
• IUPAC Name: diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate
• SMILES: CCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1CC(C)=O
• InChI: InChI=1S/C20H23NO5/c1-4-25-19(23)13-18(20(24)26-5-2)21-11-10-15-8-6-7-9-16(15)17(21)12-14(3)22/h6-11,13,17H,4-5,12H2,1-3H3/b18-13+
• InChIKey: GHLGZRHXOOVHJH-QGOAFFKASA-N
• XLogP: 3.00
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.41
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?

The IUPAC name of Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate (CID 135002921) is diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate.

What is the SMILES notation for Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?

The canonical SMILES for Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)N1C=Cc2ccccc2C1CC(C)=O.

What is the InChIKey of Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?

The InChIKey is GHLGZRHXOOVHJH-QGOAFFKASA-N. The full InChI is InChI=1S/C20H23NO5/c1-4-25-19(23)13-18(20(24)26-5-2)21-11-10-15-8-6-7-9-16(15)17(21)12-14(3)22/h6-11,13,17H,4-5,12H2,1-3H3/b18-13+.

What are the key properties of Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate?

Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate has a molecular weight of 357.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl (E)-2-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]but-2-enedioate is sourced from PubChem (CID 135002921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135002921 — identifiers, structure, computed properties (public domain)

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