methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate

C20H17NO7 — CID 145356405

IUPACmethyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(COC(C)=O)c2cc(Oc3cccc(O)c3)ccc2c1O
InChIInChI=1S/C20H17NO7/c1-11(22)27-10-17-16-9-14(28-13-5-3-4-12(23)8-13)6-7-15(16)19(24)18(21-17)20(25)26-2/h3-9,23-24H,10H2,1-2H3
InChIKeyCPEBLVYZAQOCNO-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.29
Rot. Bonds5

About methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate

methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate (PubChem CID 145356405) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
PubChem CID145356405
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Namemethyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(COC(C)=O)c2cc(Oc3cccc(O)c3)ccc2c1O
InChIInChI=1S/C20H17NO7/c1-11(22)27-10-17-16-9-14(28-13-5-3-4-12(23)8-13)6-7-15(16)19(24)18(21-17)20(25)26-2/h3-9,23-24H,10H2,1-2H3
InChIKeyCPEBLVYZAQOCNO-UHFFFAOYSA-N
XLogP3.29
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
[4-hydroxy-3-(morpholine-4-carbonyl)-7-phenoxyisoquinolin-1-yl]methyl acetate
CID 156896923
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
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
CID 90024084
ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 162516772
ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321
1-cyano-4-hydroxy-7-(4-methoxyphenoxy)-N-methylisoquinoline-3-carboxamide
CID 122680875
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180

Frequently Asked Questions

What is the IUPAC name of methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate (CID 145356405) is methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate is COC(=O)c1nc(COC(C)=O)c2cc(Oc3cccc(O)c3)ccc2c1O.
What is the InChIKey of methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate?
The InChIKey is CPEBLVYZAQOCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-11(22)27-10-17-16-9-14(28-13-5-3-4-12(23)8-13)6-7-15(16)19(24)18(21-17)20(25)26-2/h3-9,23-24H,10H2,1-2H3.
What are the key properties of methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate?
methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 145356405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).