methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate

C28H25BrN2O5 — CID 69155764

IUPACmethyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOCCNC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C28H25BrN2O5/c1-35-15-14-30-26(32)20-10-8-18(9-11-20)17-31-25(28(34)36-2)24(19-6-4-3-5-7-19)23-16-21(29)12-13-22(23)27(31)33/h3-13,16H,14-15,17H2,1-2H3,(H,30,32)
InChIKeyRXVZVPYGRDZUGN-UHFFFAOYSA-N
MW549.42 g/mol
LogP4.64
Rot. Bonds8

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

methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 69155764) has the molecular formula C28H25BrN2O5 and a molecular weight of 549.42 g/mol. Its IUPAC name is methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID69155764
Molecular FormulaC28H25BrN2O5
Molecular Weight549.42 g/mol
Exact Mass548.09
IUPAC Namemethyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOCCNC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1
InChIInChI=1S/C28H25BrN2O5/c1-35-15-14-30-26(32)20-10-8-18(9-11-20)17-31-25(28(34)36-2)24(19-6-4-3-5-7-19)23-16-21(29)12-13-22(23)27(31)33/h3-13,16H,14-15,17H2,1-2H3,(H,30,32)
InChIKeyRXVZVPYGRDZUGN-UHFFFAOYSA-N
XLogP4.64
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 69155764) is methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate is COCCNC(=O)c1ccc(Cn2c(C(=O)OC)c(-c3ccccc3)c3cc(Br)ccc3c2=O)cc1.
What is the InChIKey of methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is RXVZVPYGRDZUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O5/c1-35-15-14-30-26(32)20-10-8-18(9-11-20)17-31-25(28(34)36-2)24(19-6-4-3-5-7-19)23-16-21(29)12-13-22(23)27(31)33/h3-13,16H,14-15,17H2,1-2H3,(H,30,32).
What are the key properties of methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 549.42 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 69155764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).