methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride

C11H10ClNO4 — CID 135499358

IUPACmethyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2ccc(O)c(O)c2cn1.Cl
InChIInChI=1S/C11H9NO4.ClH/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8;/h2-5,13-14H,1H3;1H
InChIKeyYGQBEVKPTRQMAI-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.85
Rot. Bonds1

About methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride

methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride (PubChem CID 135499358) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride
PubChem CID135499358
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Namemethyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2ccc(O)c(O)c2cn1.Cl
InChIInChI=1S/C11H9NO4.ClH/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8;/h2-5,13-14H,1H3;1H
InChIKeyYGQBEVKPTRQMAI-UHFFFAOYSA-N
XLogP1.85
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride 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

N-Benzyl-7,8-dihydroxy-3-isoquinolinecarboxamide
CID 135408978
Methyl 7,8-dihydroxyisoquinoline-3-carboxylate
CID 135409035
7,8-Dihydroxyisoquinoline-3-carboxamide
CID 135468746
(6,7-Dihydroxy-isoquinolin-1-yl)-(3,4-dihydroxy-phenyl)-methanone
CID 135404272
1-(3,4-Dihydroxy-benzyl)-6,7-dihydroxy-isoquinoline-3-carboxylic acid
CID 135490873
Methyl 6,7-dimethoxyisoquinoline-3-carboxylate
CID 11096910
7,8-Dihydroxy-N-phenethylisoquinoline-3-carboxamide
CID 135478626
7,8-dihydroxy-N-phenyl-isoquinoline-3-carboxamide
CID 135417010
(6-Hydroxy-7-methoxyisoquinolin-1-yl)-phenylmethanone
CID 135470361
Methyl 7,8-bis(acetyloxy)-3-isoquinolinecarboxylate
CID 375465
Methyl 6,7-dihydroxyisoquinoline-3-carboxylate
CID 135465052
6,7-Dihydroxyisoquinoline-3-carboxamide
CID 135484881

Frequently Asked Questions

What is the IUPAC name of methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride (CID 135499358) is methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride is COC(=O)c1cc2ccc(O)c(O)c2cn1.Cl.
What is the InChIKey of methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is YGQBEVKPTRQMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4.ClH/c1-16-11(15)8-4-6-2-3-9(13)10(14)7(6)5-12-8;/h2-5,13-14H,1H3;1H.
What are the key properties of methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride?
methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 255.66 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,8-dihydroxyisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 135499358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).