5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one

C23H20N2O3 — CID 58685597

IUPAC5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(CNCc3ccc(O)cc3)cc2)c2c(O)cccc12
InChIInChI=1S/C23H20N2O3/c26-18-10-6-16(7-11-18)13-24-12-15-4-8-17(9-5-15)20-14-25-23(28)19-2-1-3-21(27)22(19)20/h1-11,14,24,26-27H,12-13H2,(H,25,28)
InChIKeyPJZUPPXVURZCMS-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.90
Rot. Bonds5

About 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one

5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one (PubChem CID 58685597) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one
PubChem CID58685597
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(CNCc3ccc(O)cc3)cc2)c2c(O)cccc12
InChIInChI=1S/C23H20N2O3/c26-18-10-6-16(7-11-18)13-24-12-15-4-8-17(9-5-15)20-14-25-23(28)19-2-1-3-21(27)22(19)20/h1-11,14,24,26-27H,12-13H2,(H,25,28)
InChIKeyPJZUPPXVURZCMS-UHFFFAOYSA-N
XLogP3.90
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one (CID 58685597) is 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one is O=c1[nH]cc(-c2ccc(CNCc3ccc(O)cc3)cc2)c2c(O)cccc12.
What is the InChIKey of 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one?
The InChIKey is PJZUPPXVURZCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-18-10-6-16(7-11-18)13-24-12-15-4-8-17(9-5-15)20-14-25-23(28)19-2-1-3-21(27)22(19)20/h1-11,14,24,26-27H,12-13H2,(H,25,28).
What are the key properties of 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one?
5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one has a molecular weight of 372.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 58685597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).