ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate

C13H13NO4 — CID 142601053

IUPACethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(C)c2cc(O)ccc2c1O
InChIInChI=1S/C13H13NO4/c1-3-18-13(17)11-12(16)9-5-4-8(15)6-10(9)7(2)14-11/h4-6,15-16H,3H2,1-2H3
InChIKeyWBCDKWUXUCDOHW-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.13
Rot. Bonds2

About ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate

ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate (PubChem CID 142601053) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate
PubChem CID142601053
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(C)c2cc(O)ccc2c1O
InChIInChI=1S/C13H13NO4/c1-3-18-13(17)11-12(16)9-5-4-8(15)6-10(9)7(2)14-11/h4-6,15-16H,3H2,1-2H3
InChIKeyWBCDKWUXUCDOHW-UHFFFAOYSA-N
XLogP2.13
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
ethyl 6-hydroxyisoquinoline-1-carboxylate
CID 136951521
ethyl 2-amino-7-hydroxynaphthalene-1-carboxylate
CID 67856956
ethyl 6-hydroxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13134017
ethyl 4-chloro-7-hydroxyquinoline-3-carboxylate
CID 135735505
ethyl 2-(4-hydroxyphenyl)-5-methylpyrimidine-4-carboxylate
CID 136932103
ethyl 6-hydroxy-2-phenylquinoline-4-carboxylate
CID 67204819
ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 162516772
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 3-(2-ethoxy-2-oxoethyl)-5,6-dimethylpyridine-2-carboxylate
CID 13349595
butyl 4-hydroxy-2,7-dimethylthieno[2,3-c]pyridine-5-carboxylate
CID 67234395

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate (CID 142601053) is ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate is CCOC(=O)c1nc(C)c2cc(O)ccc2c1O.
What is the InChIKey of ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate?
The InChIKey is WBCDKWUXUCDOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-18-13(17)11-12(16)9-5-4-8(15)6-10(9)7(2)14-11/h4-6,15-16H,3H2,1-2H3.
What are the key properties of ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate?
ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 142601053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).