ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate

C29H25BrN2O6S — CID 69155524

IUPACethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)C(N)=CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H25BrN2O6S/c1-3-38-29(35)24(31)16-25(33)27-26(19-7-5-4-6-8-19)23-15-20(30)11-14-22(23)28(34)32(27)17-18-9-12-21(13-10-18)39(2,36)37/h4-16H,3,17,31H2,1-2H3
InChIKeyBOSOSOOARQNMJN-UHFFFAOYSA-N
MW609.50 g/mol
LogP4.47
Rot. Bonds8

About ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate

ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate (PubChem CID 69155524) has the molecular formula C29H25BrN2O6S and a molecular weight of 609.50 g/mol. Its IUPAC name is ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
PubChem CID69155524
Molecular FormulaC29H25BrN2O6S
Molecular Weight609.50 g/mol
Exact Mass608.06
IUPAC Nameethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
SMILESCCOC(=O)C(N)=CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H25BrN2O6S/c1-3-38-29(35)24(31)16-25(33)27-26(19-7-5-4-6-8-19)23-15-20(30)11-14-22(23)28(34)32(27)17-18-9-12-21(13-10-18)39(2,36)37/h4-16H,3,17,31H2,1-2H3
InChIKeyBOSOSOOARQNMJN-UHFFFAOYSA-N
XLogP4.47
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
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
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
CID 69157290
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
The IUPAC name of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate (CID 69155524) is ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate is CCOC(=O)C(N)=CC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
The InChIKey is BOSOSOOARQNMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O6S/c1-3-38-29(35)24(31)16-25(33)27-26(19-7-5-4-6-8-19)23-15-20(30)11-14-22(23)28(34)32(27)17-18-9-12-21(13-10-18)39(2,36)37/h4-16H,3,17,31H2,1-2H3.
What are the key properties of ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate?
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate has a molecular weight of 609.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 69155524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).