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

C29H26BrN3O5 — CID 69155704

IUPACmethyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)NN2CCOCC2)cc1
InChIInChI=1S/C29H26BrN3O5/c1-37-29(36)26-25(20-5-3-2-4-6-20)24-17-22(30)11-12-23(24)28(35)33(26)18-19-7-9-21(10-8-19)27(34)31-32-13-15-38-16-14-32/h2-12,17H,13-16,18H2,1H3,(H,31,34)
InChIKeyRDWCLAUKUOXYHS-UHFFFAOYSA-N
MW576.45 g/mol
LogP4.24
Rot. Bonds6

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

methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 69155704) has the molecular formula C29H26BrN3O5 and a molecular weight of 576.45 g/mol. Its IUPAC name is methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID69155704
Molecular FormulaC29H26BrN3O5
Molecular Weight576.45 g/mol
Exact Mass575.11
IUPAC Namemethyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)NN2CCOCC2)cc1
InChIInChI=1S/C29H26BrN3O5/c1-37-29(36)26-25(20-5-3-2-4-6-20)24-17-22(30)11-12-23(24)28(35)33(26)18-19-7-9-21(10-8-19)27(34)31-32-13-15-38-16-14-32/h2-12,17H,13-16,18H2,1H3,(H,31,34)
InChIKeyRDWCLAUKUOXYHS-UHFFFAOYSA-N
XLogP4.24
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 69155704) is methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(C(=O)NN2CCOCC2)cc1.
What is the InChIKey of methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is RDWCLAUKUOXYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O5/c1-37-29(36)26-25(20-5-3-2-4-6-20)24-17-22(30)11-12-23(24)28(35)33(26)18-19-7-9-21(10-8-19)27(34)31-32-13-15-38-16-14-32/h2-12,17H,13-16,18H2,1H3,(H,31,34).
What are the key properties of methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate?
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 576.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 69155704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).