ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate

C18H19NO6 — CID 167544957

IUPACethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(COC(C)=O)c2cc(C)ccc2c1OC(C)=O
InChIInChI=1S/C18H19NO6/c1-5-23-18(22)16-17(25-12(4)21)13-7-6-10(2)8-14(13)15(19-16)9-24-11(3)20/h6-8H,5,9H2,1-4H3
InChIKeyLKFYMOHDMFSARX-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.71
Rot. Bonds5

About ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate

ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate (PubChem CID 167544957) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate
PubChem CID167544957
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(COC(C)=O)c2cc(C)ccc2c1OC(C)=O
InChIInChI=1S/C18H19NO6/c1-5-23-18(22)16-17(25-12(4)21)13-7-6-10(2)8-14(13)15(19-16)9-24-11(3)20/h6-8H,5,9H2,1-4H3
InChIKeyLKFYMOHDMFSARX-UHFFFAOYSA-N
XLogP2.71
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-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 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate
CID 118178552
methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate
CID 118181185
acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate
CID 161041099
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate
CID 118564146
ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate
CID 142601053
diethyl 4-acetyloxyquinoline-2,3-dicarboxylate
CID 132505447
(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 162516772
(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 135411171
[2-[[2-acetyloxy-3-[(2-acetyloxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-4-methylphenyl] acetate
CID 13064246
ethyl 6-hydroxyisoquinoline-1-carboxylate
CID 136951521
ethyl 3,6-dimethylisoquinoline-4-carboxylate
CID 132578243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate (CID 167544957) is ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate is CCOC(=O)c1nc(COC(C)=O)c2cc(C)ccc2c1OC(C)=O.
What is the InChIKey of ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate?
The InChIKey is LKFYMOHDMFSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-5-23-18(22)16-17(25-12(4)21)13-7-6-10(2)8-14(13)15(19-16)9-24-11(3)20/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate?
ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 167544957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).