methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate

C26H22BrNO3 — CID 69155583

IUPACmethyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C)c(C)c1
InChIInChI=1S/C26H22BrNO3/c1-16-9-10-18(13-17(16)2)15-28-24(26(30)31-3)23(19-7-5-4-6-8-19)22-14-20(27)11-12-21(22)25(28)29/h4-14H,15H2,1-3H3
InChIKeyJQOYFPILFRDRTI-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.88
Rot. Bonds4

About methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate

methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 69155583) has the molecular formula C26H22BrNO3 and a molecular weight of 476.37 g/mol. Its IUPAC name is methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID69155583
Molecular FormulaC26H22BrNO3
Molecular Weight476.37 g/mol
Exact Mass475.08
IUPAC Namemethyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C)c(C)c1
InChIInChI=1S/C26H22BrNO3/c1-16-9-10-18(13-17(16)2)15-28-24(26(30)31-3)23(19-7-5-4-6-8-19)22-14-20(27)11-12-21(22)25(28)29/h4-14H,15H2,1-3H3
InChIKeyJQOYFPILFRDRTI-UHFFFAOYSA-N
XLogP5.88
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 69155583) is methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C)c(C)c1.
What is the InChIKey of methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is JQOYFPILFRDRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO3/c1-16-9-10-18(13-17(16)2)15-28-24(26(30)31-3)23(19-7-5-4-6-8-19)22-14-20(27)11-12-21(22)25(28)29/h4-14H,15H2,1-3H3.
What are the key properties of methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 476.37 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 69155583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).