ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

C22H22N2O5 — CID 162516772

IUPACethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(CN(C)C(C)=O)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C22H22N2O5/c1-4-28-22(27)20-21(26)17-11-10-16(29-15-8-6-5-7-9-15)12-18(17)19(23-20)13-24(3)14(2)25/h5-12,26H,4,13H2,1-3H3
InChIKeyVQYVHJBDXXIQIC-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.89
Rot. Bonds6

About ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate (PubChem CID 162516772) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
PubChem CID162516772
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(CN(C)C(C)=O)c2cc(Oc3ccccc3)ccc2c1O
InChIInChI=1S/C22H22N2O5/c1-4-28-22(27)20-21(26)17-11-10-16(29-15-8-6-5-7-9-15)12-18(17)19(23-20)13-24(3)14(2)25/h5-12,26H,4,13H2,1-3H3
InChIKeyVQYVHJBDXXIQIC-UHFFFAOYSA-N
XLogP3.89
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;ethyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
CID 155782315
4-hydroxy-1-(methoxymethyl)-7-phenoxyisoquinoline-3-carboxamide
CID 141104929
methyl 7-(3,5-difluorophenoxy)-1-[(dimethylamino)methyl]-4-hydroxyisoquinoline-3-carboxylate
CID 90024084
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
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
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
N-ethyl-4-hydroxy-1-(hydroxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxamide
CID 155032321
ethyl 4-hydroxy-1-methyl-2-oxo-7-phenoxyquinoline-3-carboxylate
CID 76852698
ethyl 4,7-dihydroxy-1-methylisoquinoline-3-carboxylate
CID 142601053
butyl 1-chloro-7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 87120318
ethyl 2,6-dichloro-5-phenoxypyrimidine-4-carboxylate
CID 19934748

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate (CID 162516772) is ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate is CCOC(=O)c1nc(CN(C)C(C)=O)c2cc(Oc3ccccc3)ccc2c1O.
What is the InChIKey of ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
The InChIKey is VQYVHJBDXXIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-28-22(27)20-21(26)17-11-10-16(29-15-8-6-5-7-9-15)12-18(17)19(23-20)13-24(3)14(2)25/h5-12,26H,4,13H2,1-3H3.
What are the key properties of ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate?
ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[acetyl(methyl)amino]methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate is sourced from PubChem (CID 162516772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).