methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate

C23H21NO8 — CID 118181185

IUPACmethyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(COC(C)=O)c2ccc(Oc3ccc(OC)cc3)cc2c1OC(C)=O
InChIInChI=1S/C23H21NO8/c1-13(25)30-12-20-18-10-9-17(32-16-7-5-15(28-3)6-8-16)11-19(18)22(31-14(2)26)21(24-20)23(27)29-4/h5-11H,12H2,1-4H3
InChIKeyXVMPNLKWSQQURI-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.81
Rot. Bonds7

About methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate

methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate (PubChem CID 118181185) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate
PubChem CID118181185
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Namemethyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(COC(C)=O)c2ccc(Oc3ccc(OC)cc3)cc2c1OC(C)=O
InChIInChI=1S/C23H21NO8/c1-13(25)30-12-20-18-10-9-17(32-16-7-5-15(28-3)6-8-16)11-19(18)22(31-14(2)26)21(24-20)23(27)29-4/h5-11H,12H2,1-4H3
InChIKeyXVMPNLKWSQQURI-UHFFFAOYSA-N
XLogP3.81
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-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
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
methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
CID 145356405
[4-hydroxy-3-(morpholine-4-carbonyl)-7-phenoxyisoquinolin-1-yl]methyl acetate
CID 156896923
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
CID 90024084
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
[2-[4-(4-methoxyphenyl)sulfonylphenoxy]-3-methyl-5-(3,4,5-trimethylphenyl)phenyl]methyl acetate
CID 59203756
(6-methoxy-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 156870481
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate (CID 118181185) is methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate is COC(=O)c1nc(COC(C)=O)c2ccc(Oc3ccc(OC)cc3)cc2c1OC(C)=O.
What is the InChIKey of methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate?
The InChIKey is XVMPNLKWSQQURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8/c1-13(25)30-12-20-18-10-9-17(32-16-7-5-15(28-3)6-8-16)11-19(18)22(31-14(2)26)21(24-20)23(27)29-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate?
methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-1-(acetyloxymethyl)-6-(4-methoxyphenoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 118181185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).