dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane

C17H23NO5 — CID 91056359

IUPACdimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane
SMILESCC.COC(=O)C1(C(=O)OC)Cc2ccccc2CN1C(C)=O
InChIInChI=1S/C15H17NO5.C2H6/c1-10(17)16-9-12-7-5-4-6-11(12)8-15(16,13(18)20-2)14(19)21-3;1-2/h4-7H,8-9H2,1-3H3;1-2H3
InChIKeyFNDVJJUXUQXVOH-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.70
Rot. Bonds2

About dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane

dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane (PubChem CID 91056359) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane.

Molecular Properties

Compound Namedimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane
PubChem CID91056359
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namedimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane
SMILESCC.COC(=O)C1(C(=O)OC)Cc2ccccc2CN1C(C)=O
InChIInChI=1S/C15H17NO5.C2H6/c1-10(17)16-9-12-7-5-4-6-11(12)8-15(16,13(18)20-2)14(19)21-3;1-2/h4-7H,8-9H2,1-3H3;1-2H3
InChIKeyFNDVJJUXUQXVOH-UHFFFAOYSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane?
The IUPAC name of dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane (CID 91056359) is dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane.
What is the SMILES notation for dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane?
The canonical SMILES for dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane is CC.COC(=O)C1(C(=O)OC)Cc2ccccc2CN1C(C)=O.
What is the InChIKey of dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane?
The InChIKey is FNDVJJUXUQXVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5.C2H6/c1-10(17)16-9-12-7-5-4-6-11(12)8-15(16,13(18)20-2)14(19)21-3;1-2/h4-7H,8-9H2,1-3H3;1-2H3.
What are the key properties of dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane?
dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane has a molecular weight of 321.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane is sourced from PubChem (CID 91056359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).