methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate

C12H11NO4 — CID 20585560

IUPACmethyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cnc(CO)cc2c1O
InChIInChI=1S/C12H11NO4/c1-17-12(16)9-3-2-7-5-13-8(6-14)4-10(7)11(9)15/h2-5,14-15H,6H2,1H3
InChIKeyUCYUPERZQSOKEN-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.22
Rot. Bonds2

About methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate

methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate (PubChem CID 20585560) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate
PubChem CID20585560
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namemethyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2cnc(CO)cc2c1O
InChIInChI=1S/C12H11NO4/c1-17-12(16)9-3-2-7-5-13-8(6-14)4-10(7)11(9)15/h2-5,14-15H,6H2,1H3
InChIKeyUCYUPERZQSOKEN-UHFFFAOYSA-N
XLogP1.22
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
(7-methoxyisoquinolin-3-yl)methanol
CID 133056400
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
methyl 5-(2-fluoro-4-trimethylsilylanilino)-2-(hydroxymethyl)pyridine-4-carboxylate
CID 156808771
methyl 5-hydroxyisoquinoline-3-carboxylate
CID 131582448
methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate
CID 11471783
methyl 2-(hydroxymethyl)-8-methoxyquinoline-6-carboxylate
CID 156872967
methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
CID 69489732
dimethyl 3,4-bis[(3-hydroxyphenyl)methoxy]benzene-1,2-dicarboxylate
CID 139783928
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 2,3-dihydroxy-4-methoxybenzoate
CID 11694090

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate?
The IUPAC name of methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate (CID 20585560) is methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate?
The canonical SMILES for methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate is COC(=O)c1ccc2cnc(CO)cc2c1O.
What is the InChIKey of methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate?
The InChIKey is UCYUPERZQSOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-17-12(16)9-3-2-7-5-13-8(6-14)4-10(7)11(9)15/h2-5,14-15H,6H2,1H3.
What are the key properties of methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate?
methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-(hydroxymethyl)isoquinoline-6-carboxylate is sourced from PubChem (CID 20585560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).