2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one

C24H23N5O4 — CID 91898296

IUPAC2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(C/N=N/c3nc(C)cc(C)n3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H23N5O4/c1-14-11-15(2)27-24(26-14)28-25-13-19-17-7-5-6-8-18(17)22(30)29(23(19)31)16-9-10-20(32-3)21(12-16)33-4/h5-12,31H,13H2,1-4H3/b28-25+
InChIKeyHWTPIUJDXLIVLR-AZPGRJICSA-N
MW445.48 g/mol
LogP4.40
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one

2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one (PubChem CID 91898296) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one
PubChem CID91898296
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(C/N=N/c3nc(C)cc(C)n3)c3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H23N5O4/c1-14-11-15(2)27-24(26-14)28-25-13-19-17-7-5-6-8-18(17)22(30)29(23(19)31)16-9-10-20(32-3)21(12-16)33-4/h5-12,31H,13H2,1-4H3/b28-25+
InChIKeyHWTPIUJDXLIVLR-AZPGRJICSA-N
XLogP4.40
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one (CID 91898296) is 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one is COc1ccc(-n2c(O)c(C/N=N/c3nc(C)cc(C)n3)c3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is HWTPIUJDXLIVLR-AZPGRJICSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-11-15(2)27-24(26-14)28-25-13-19-17-7-5-6-8-18(17)22(30)29(23(19)31)16-9-10-20(32-3)21(12-16)33-4/h5-12,31H,13H2,1-4H3/b28-25+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one?
2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 445.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-[[(4,6-dimethylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 91898296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).