6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C26H20BrNO6 — CID 23060638

IUPAC6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCOC(=O)COc1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C26H20BrNO6/c1-33-22(29)15-34-19-10-7-16(8-11-19)14-28-24(26(31)32)23(17-5-3-2-4-6-17)21-13-18(27)9-12-20(21)25(28)30/h2-13H,14-15H2,1H3,(H,31,32)
InChIKeyRZSVRQQJBZUVPE-UHFFFAOYSA-N
MW522.35 g/mol
LogP4.73
Rot. Bonds7

About 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060638) has the molecular formula C26H20BrNO6 and a molecular weight of 522.35 g/mol. Its IUPAC name is 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060638
Molecular FormulaC26H20BrNO6
Molecular Weight522.35 g/mol
Exact Mass521.05
IUPAC Name6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCOC(=O)COc1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C26H20BrNO6/c1-33-22(29)15-34-19-10-7-16(8-11-19)14-28-24(26(31)32)23(17-5-3-2-4-6-17)21-13-18(27)9-12-20(21)25(28)30/h2-13H,14-15H2,1H3,(H,31,32)
InChIKeyRZSVRQQJBZUVPE-UHFFFAOYSA-N
XLogP4.73
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
3-acetyl-6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]-4-phenylisoquinolin-1-one
CID 23060581
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155704
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060638) is 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is COC(=O)COc1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is RZSVRQQJBZUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO6/c1-33-22(29)15-34-19-10-7-16(8-11-19)14-28-24(26(31)32)23(17-5-3-2-4-6-17)21-13-18(27)9-12-20(21)25(28)30/h2-13H,14-15H2,1H3,(H,31,32).
What are the key properties of 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 522.35 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).