methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate

C23H21NO7 — CID 118178552

IUPACmethyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1OC(C)=O
InChIInChI=1S/C23H21NO7/c1-13-5-7-16(8-6-13)31-17-9-10-18-19(11-17)20(12-29-14(2)25)24-21(23(27)28-4)22(18)30-15(3)26/h5-11H,12H2,1-4H3
InChIKeyGANXOFYSYPVORE-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.11
Rot. Bonds6

About methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate

methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate (PubChem CID 118178552) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate
PubChem CID118178552
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1OC(C)=O
InChIInChI=1S/C23H21NO7/c1-13-5-7-16(8-6-13)31-17-9-10-18-19(11-17)20(12-29-14(2)25)24-21(23(27)28-4)22(18)30-15(3)26/h5-11H,12H2,1-4H3
InChIKeyGANXOFYSYPVORE-UHFFFAOYSA-N
XLogP4.11
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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 4-acetyloxy-1-(acetyloxymethyl)-7-methylisoquinoline-3-carboxylate
CID 167544957
methyl 1-(acetyloxymethyl)-4-hydroxy-7-(3-hydroxyphenoxy)isoquinoline-3-carboxylate
CID 145356405
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321
[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
ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 162516772
benzyl 2-[[1-(methoxymethyl)-7-phenoxy-4-phenylmethoxyisoquinoline-3-carbonyl]amino]acetate
CID 66713180
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268
(2,3-dimethyl-6-phenoxyquinolin-4-yl) acetate
CID 58956897

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate (CID 118178552) is methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate is COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1OC(C)=O.
What is the InChIKey of methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
The InChIKey is GANXOFYSYPVORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-13-5-7-16(8-6-13)31-17-9-10-18-19(11-17)20(12-29-14(2)25)24-21(23(27)28-4)22(18)30-15(3)26/h5-11H,12H2,1-4H3.
What are the key properties of methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate has a molecular weight of 423.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 118178552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).