diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate

C17H20INO5 — CID 122454117

IUPACdiethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc(I)c2CN1C(C)=O
InChIInChI=1S/C17H20INO5/c1-4-23-15(21)17(16(22)24-5-2)9-12-7-6-8-14(18)13(12)10-19(17)11(3)20/h6-8H,4-5,9-10H2,1-3H3
InChIKeyHPYRXBJHGOZLER-UHFFFAOYSA-N
MW445.25 g/mol
LogP2.06
Rot. Bonds4

About diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate

diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate (PubChem CID 122454117) has the molecular formula C17H20INO5 and a molecular weight of 445.25 g/mol. Its IUPAC name is diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
PubChem CID122454117
Molecular FormulaC17H20INO5
Molecular Weight445.25 g/mol
Exact Mass445.04
IUPAC Namediethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc(I)c2CN1C(C)=O
InChIInChI=1S/C17H20INO5/c1-4-23-15(21)17(16(22)24-5-2)9-12-7-6-8-14(18)13(12)10-19(17)11(3)20/h6-8H,4-5,9-10H2,1-3H3
InChIKeyHPYRXBJHGOZLER-UHFFFAOYSA-N
XLogP2.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetyl-6,7-diiodo-1,4-dihydroisoquinoline-3,3-dicarboxylate
CID 102172725
dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane
CID 91056359
ethyl 2-amino-1,3-dihydrophenalene-2-carboxylate
CID 10634763
diethyl 1-acetyl-4-oxo-3H-pyridine-2,2-dicarboxylate
CID 14983443
ethyl 1-(3-iodobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 71914014
(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314306
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
ethyl 2-[(2R)-2-hydroxy-5-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 125113228
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
diethyl 2-acetylaziridine-1,2-dicarboxylate
CID 15506302

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
The IUPAC name of diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate (CID 122454117) is diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cccc(I)c2CN1C(C)=O.
What is the InChIKey of diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
The InChIKey is HPYRXBJHGOZLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO5/c1-4-23-15(21)17(16(22)24-5-2)9-12-7-6-8-14(18)13(12)10-19(17)11(3)20/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate?
diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate has a molecular weight of 445.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-8-iodo-1,4-dihydroisoquinoline-3,3-dicarboxylate is sourced from PubChem (CID 122454117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).