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

C24H30N2O2 — CID 71377205

IUPAC4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCCCN(CCCC)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C24H30N2O2/c1-3-5-14-26(15-6-4-2)17-18-10-12-19(13-11-18)21-16-25-24(28)20-8-7-9-22(27)23(20)21/h7-13,16,27H,3-6,14-15,17H2,1-2H3,(H,25,28)
InChIKeyAZQHDXZLLAFMAG-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.30
Rot. Bonds9

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

4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (PubChem CID 71377205) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
PubChem CID71377205
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCCCCN(CCCC)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C24H30N2O2/c1-3-5-14-26(15-6-4-2)17-18-10-12-19(13-11-18)21-16-25-24(28)20-8-7-9-22(27)23(20)21/h7-13,16,27H,3-6,14-15,17H2,1-2H3,(H,25,28)
InChIKeyAZQHDXZLLAFMAG-UHFFFAOYSA-N
XLogP5.30
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (CID 71377205) is 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is CCCCN(CCCC)Cc1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1.
What is the InChIKey of 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The InChIKey is AZQHDXZLLAFMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-3-5-14-26(15-6-4-2)17-18-10-12-19(13-11-18)21-16-25-24(28)20-8-7-9-22(27)23(20)21/h7-13,16,27H,3-6,14-15,17H2,1-2H3,(H,25,28).
What are the key properties of 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one has a molecular weight of 378.52 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dibutylamino)methyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 71377205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).