diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate

C23H25NO5 — CID 10363295

IUPACdiethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(cccc2-c2ccc(OC)c(C)c2)C=N1
InChIInChI=1S/C23H25NO5/c1-5-28-21(25)23(22(26)29-6-2)13-19-17(14-24-23)8-7-9-18(19)16-10-11-20(27-4)15(3)12-16/h7-12,14H,5-6,13H2,1-4H3
InChIKeyAQNYJDUCJSEIJK-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.51
Rot. Bonds6

About diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate

diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate (PubChem CID 10363295) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate
PubChem CID10363295
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namediethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2c(cccc2-c2ccc(OC)c(C)c2)C=N1
InChIInChI=1S/C23H25NO5/c1-5-28-21(25)23(22(26)29-6-2)13-19-17(14-24-23)8-7-9-18(19)16-10-11-20(27-4)15(3)12-16/h7-12,14H,5-6,13H2,1-4H3
InChIKeyAQNYJDUCJSEIJK-UHFFFAOYSA-N
XLogP3.51
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate?
The IUPAC name of diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate (CID 10363295) is diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate.
What is the SMILES notation for diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate?
The canonical SMILES for diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2c(cccc2-c2ccc(OC)c(C)c2)C=N1.
What is the InChIKey of diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate?
The InChIKey is AQNYJDUCJSEIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-5-28-21(25)23(22(26)29-6-2)13-19-17(14-24-23)8-7-9-18(19)16-10-11-20(27-4)15(3)12-16/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate?
diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(4-methoxy-3-methylphenyl)-4H-isoquinoline-3,3-dicarboxylate is sourced from PubChem (CID 10363295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).