3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one

C19H19NO4 — CID 44574383

IUPAC3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one
SMILESCOc1cc(CO)c(-c2cc3cc(C)ccc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H19NO4/c1-11-4-5-14-12(6-11)7-16(20-19(14)22)15-9-18(24-3)17(23-2)8-13(15)10-21/h4-9,21H,10H2,1-3H3,(H,20,22)
InChIKeyWCHARHMGNDITCK-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.01
Rot. Bonds4

About 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one

3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one (PubChem CID 44574383) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one
PubChem CID44574383
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one
SMILESCOc1cc(CO)c(-c2cc3cc(C)ccc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H19NO4/c1-11-4-5-14-12(6-11)7-16(20-19(14)22)15-9-18(24-3)17(23-2)8-13(15)10-21/h4-9,21H,10H2,1-3H3,(H,20,22)
InChIKeyWCHARHMGNDITCK-UHFFFAOYSA-N
XLogP3.01
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one (CID 44574383) is 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one is COc1cc(CO)c(-c2cc3cc(C)ccc3c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one?
The InChIKey is WCHARHMGNDITCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-11-4-5-14-12(6-11)7-16(20-19(14)22)15-9-18(24-3)17(23-2)8-13(15)10-21/h4-9,21H,10H2,1-3H3,(H,20,22).
What are the key properties of 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one?
3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one has a molecular weight of 325.36 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 44574383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).