methyl 5-acetylisoquinoline-8-carboxylate

C13H11NO3 — CID 146443452

IUPACmethyl 5-acetylisoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(C(C)=O)c2ccncc12
InChIInChI=1S/C13H11NO3/c1-8(15)9-3-4-11(13(16)17-2)12-7-14-6-5-10(9)12/h3-7H,1-2H3
InChIKeyMOGFOAISEOFJLZ-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.22
Rot. Bonds2

About methyl 5-acetylisoquinoline-8-carboxylate

methyl 5-acetylisoquinoline-8-carboxylate (PubChem CID 146443452) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 5-acetylisoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetylisoquinoline-8-carboxylate
PubChem CID146443452
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Namemethyl 5-acetylisoquinoline-8-carboxylate
SMILESCOC(=O)c1ccc(C(C)=O)c2ccncc12
InChIInChI=1S/C13H11NO3/c1-8(15)9-3-4-11(13(16)17-2)12-7-14-6-5-10(9)12/h3-7H,1-2H3
InChIKeyMOGFOAISEOFJLZ-UHFFFAOYSA-N
XLogP2.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-acetylisoquinoline-8-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

methyl 8-methylisoquinoline-5-carboxylate
CID 82574567
1-(8-methylisoquinolin-5-yl)ethanone
CID 82576121
1-(8-fluoroisoquinolin-5-yl)ethanone
CID 82576116
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 6-fluoroisoquinoline-8-carboxylate
CID 122163275
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 4-(pyridin-4-ylamino)isoquinoline-8-carboxylate
CID 166422805
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
methyl 7-acetylquinoline-4-carboxylate
CID 170539761

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetylisoquinoline-8-carboxylate?
The IUPAC name of methyl 5-acetylisoquinoline-8-carboxylate (CID 146443452) is methyl 5-acetylisoquinoline-8-carboxylate.
What is the SMILES notation for methyl 5-acetylisoquinoline-8-carboxylate?
The canonical SMILES for methyl 5-acetylisoquinoline-8-carboxylate is COC(=O)c1ccc(C(C)=O)c2ccncc12.
What is the InChIKey of methyl 5-acetylisoquinoline-8-carboxylate?
The InChIKey is MOGFOAISEOFJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8(15)9-3-4-11(13(16)17-2)12-7-14-6-5-10(9)12/h3-7H,1-2H3.
What are the key properties of methyl 5-acetylisoquinoline-8-carboxylate?
methyl 5-acetylisoquinoline-8-carboxylate has a molecular weight of 229.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetylisoquinoline-8-carboxylate is sourced from PubChem (CID 146443452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).