methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C18H15NO3 — CID 12689119

IUPACmethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C18H15NO3/c1-19-16(18(21)22-2)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(19)20/h3-11H,1-2H3
InChIKeyVGJZVJLQLLUEHC-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.99
Rot. Bonds2

About methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 12689119) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID12689119
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C18H15NO3/c1-19-16(18(21)22-2)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(19)20/h3-11H,1-2H3
InChIKeyVGJZVJLQLLUEHC-UHFFFAOYSA-N
XLogP2.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 12689119) is methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is VGJZVJLQLLUEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-19-16(18(21)22-2)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(19)20/h3-11H,1-2H3.
What are the key properties of methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 12689119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).