3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one

C23H19N3O3 — CID 2037967

IUPAC3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCOc1cccc(/N=C/c2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H19N3O3/c1-15-7-5-12-21(25-15)26-22(27)19-11-4-3-10-18(19)20(23(26)28)14-24-16-8-6-9-17(13-16)29-2/h3-14,28H,1-2H3/b24-14+
InChIKeyXCACOIJIJQMIGX-ZVHZXABRSA-N
MW385.42 g/mol
LogP4.16
Rot. Bonds4

About 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one

3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one (PubChem CID 2037967) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one
PubChem CID2037967
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one
SMILESCOc1cccc(/N=C/c2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H19N3O3/c1-15-7-5-12-21(25-15)26-22(27)19-11-4-3-10-18(19)20(23(26)28)14-24-16-8-6-9-17(13-16)29-2/h3-14,28H,1-2H3/b24-14+
InChIKeyXCACOIJIJQMIGX-ZVHZXABRSA-N
XLogP4.16
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one (CID 2037967) is 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one is COc1cccc(/N=C/c2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)c1.
What is the InChIKey of 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one?
The InChIKey is XCACOIJIJQMIGX-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-15-7-5-12-21(25-15)26-22(27)19-11-4-3-10-18(19)20(23(26)28)14-24-16-8-6-9-17(13-16)29-2/h3-14,28H,1-2H3/b24-14+.
What are the key properties of 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one?
3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one has a molecular weight of 385.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-methoxyphenyl)iminomethyl]-2-(6-methyl-2-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 2037967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).