2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one

C23H18BrN3O2 — CID 135555359

IUPAC2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one
SMILESC/C(=N\c1ccc(C)cc1)c1c(=O)n(-c2ccc(Br)cn2)c(O)c2ccccc12
InChIInChI=1S/C23H18BrN3O2/c1-14-7-10-17(11-8-14)26-15(2)21-18-5-3-4-6-19(18)22(28)27(23(21)29)20-12-9-16(24)13-25-20/h3-13,28H,1-2H3/b26-15+
InChIKeyAKLGHNAVUJATIT-CVKSISIWSA-N
MW448.32 g/mol
LogP5.30
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one

2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one (PubChem CID 135555359) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one
PubChem CID135555359
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one
SMILESC/C(=N\c1ccc(C)cc1)c1c(=O)n(-c2ccc(Br)cn2)c(O)c2ccccc12
InChIInChI=1S/C23H18BrN3O2/c1-14-7-10-17(11-8-14)26-15(2)21-18-5-3-4-6-19(18)22(28)27(23(21)29)20-12-9-16(24)13-25-20/h3-13,28H,1-2H3/b26-15+
InChIKeyAKLGHNAVUJATIT-CVKSISIWSA-N
XLogP5.30
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one (CID 135555359) is 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one is C/C(=N\c1ccc(C)cc1)c1c(=O)n(-c2ccc(Br)cn2)c(O)c2ccccc12.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one?
The InChIKey is AKLGHNAVUJATIT-CVKSISIWSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c1-14-7-10-17(11-8-14)26-15(2)21-18-5-3-4-6-19(18)22(28)27(23(21)29)20-12-9-16(24)13-25-20/h3-13,28H,1-2H3/b26-15+.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one?
2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one has a molecular weight of 448.32 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-hydroxy-4-[C-methyl-N-(4-methylphenyl)carbonimidoyl]isoquinolin-3-one is sourced from PubChem (CID 135555359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).