2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one

C26H22ClN3O4 — CID 3535940

IUPAC2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(O)c2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C26H22ClN3O4/c27-17-8-9-23(29-10-12-34-13-11-29)24(14-17)30-25(32)21-7-2-1-6-20(21)22(26(30)33)16-28-18-4-3-5-19(31)15-18/h1-9,14-16,31,33H,10-13H2/b28-16+
InChIKeyKBNCJKFXHCURRE-LQKURTRISA-N
MW475.93 g/mol
LogP4.64
Rot. Bonds4

About 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one

2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 3535940) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one
PubChem CID3535940
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(O)c2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C26H22ClN3O4/c27-17-8-9-23(29-10-12-34-13-11-29)24(14-17)30-25(32)21-7-2-1-6-20(21)22(26(30)33)16-28-18-4-3-5-19(31)15-18/h1-9,14-16,31,33H,10-13H2/b28-16+
InChIKeyKBNCJKFXHCURRE-LQKURTRISA-N
XLogP4.64
TPSA87.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one (CID 3535940) is 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc(O)c2)c(O)n1-c1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is KBNCJKFXHCURRE-LQKURTRISA-N. The full InChI is InChI=1S/C26H22ClN3O4/c27-17-8-9-23(29-10-12-34-13-11-29)24(14-17)30-25(32)21-7-2-1-6-20(21)22(26(30)33)16-28-18-4-3-5-19(31)15-18/h1-9,14-16,31,33H,10-13H2/b28-16+.
What are the key properties of 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 475.93 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 3535940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).