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

C18H18N2O2 — CID 68934423

IUPAC4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(C2C=NC(=O)c3cccc(O)c32)cc1
InChIInChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,15,21H,11H2,1-2H3
InChIKeyUYRGNAJNSRKUDV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.81
Rot. Bonds3

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

4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one (PubChem CID 68934423) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one
PubChem CID68934423
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(C2C=NC(=O)c3cccc(O)c32)cc1
InChIInChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,15,21H,11H2,1-2H3
InChIKeyUYRGNAJNSRKUDV-UHFFFAOYSA-N
XLogP2.81
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one?
The IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one (CID 68934423) is 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one is CN(C)Cc1ccc(C2C=NC(=O)c3cccc(O)c32)cc1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one?
The InChIKey is UYRGNAJNSRKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-20(2)11-12-6-8-13(9-7-12)15-10-19-18(22)14-4-3-5-16(21)17(14)15/h3-10,15,21H,11H2,1-2H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one?
4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one has a molecular weight of 294.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]phenyl]-5-hydroxy-4H-isoquinolin-1-one is sourced from PubChem (CID 68934423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).