ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate

C20H19NO3 — CID 68720200

IUPACethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c2cc(=O)ccc-2cn(-c2cccc(C)c2)c1C
InChIInChI=1S/C20H19NO3/c1-4-24-20(23)19-14(3)21(16-7-5-6-13(2)10-16)12-15-8-9-17(22)11-18(15)19/h5-12H,4H2,1-3H3
InChIKeyPIXJMYQFUFWDGQ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.74
Rot. Bonds3

About ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate

ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate (PubChem CID 68720200) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate
PubChem CID68720200
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nameethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c2cc(=O)ccc-2cn(-c2cccc(C)c2)c1C
InChIInChI=1S/C20H19NO3/c1-4-24-20(23)19-14(3)21(16-7-5-6-13(2)10-16)12-15-8-9-17(22)11-18(15)19/h5-12H,4H2,1-3H3
InChIKeyPIXJMYQFUFWDGQ-UHFFFAOYSA-N
XLogP3.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate (CID 68720200) is ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate is CCOC(=O)c1c2cc(=O)ccc-2cn(-c2cccc(C)c2)c1C.
What is the InChIKey of ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate?
The InChIKey is PIXJMYQFUFWDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-4-24-20(23)19-14(3)21(16-7-5-6-13(2)10-16)12-15-8-9-17(22)11-18(15)19/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate?
ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(3-methylphenyl)-6-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 68720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).