methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate

C28H24BrNO4 — CID 69157217

IUPACmethyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
SMILESCCCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H24BrNO4/c1-3-7-24(31)26-25(19-8-5-4-6-9-19)23-16-21(29)14-15-22(23)27(32)30(26)17-18-10-12-20(13-11-18)28(33)34-2/h4-6,8-16H,3,7,17H2,1-2H3
InChIKeyVBPDQTXKUATOEF-UHFFFAOYSA-N
MW518.41 g/mol
LogP6.25
Rot. Bonds7

About methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate

methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate (PubChem CID 69157217) has the molecular formula C28H24BrNO4 and a molecular weight of 518.41 g/mol. Its IUPAC name is methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
PubChem CID69157217
Molecular FormulaC28H24BrNO4
Molecular Weight518.41 g/mol
Exact Mass517.09
IUPAC Namemethyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
SMILESCCCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C28H24BrNO4/c1-3-7-24(31)26-25(19-8-5-4-6-9-19)23-16-21(29)14-15-22(23)27(32)30(26)17-18-10-12-20(13-11-18)28(33)34-2/h4-6,8-16H,3,7,17H2,1-2H3
InChIKeyVBPDQTXKUATOEF-UHFFFAOYSA-N
XLogP6.25
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate 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 methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate (CID 69157217) is methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate is CCCC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate?
The InChIKey is VBPDQTXKUATOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO4/c1-3-7-24(31)26-25(19-8-5-4-6-9-19)23-16-21(29)14-15-22(23)27(32)30(26)17-18-10-12-20(13-11-18)28(33)34-2/h4-6,8-16H,3,7,17H2,1-2H3.
What are the key properties of methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate?
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate has a molecular weight of 518.41 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate is sourced from PubChem (CID 69157217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).