ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate

C14H15NO4 — CID 117406965

IUPACethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2ccnc(OC)c2c1
InChIInChI=1S/C14H15NO4/c1-3-19-14(17)12(16)10-5-4-9-6-7-15-13(18-2)11(9)8-10/h4-8,12,16H,3H2,1-2H3
InChIKeyYRBPCXGRLGHEKH-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.84
Rot. Bonds4

About ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate

ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate (PubChem CID 117406965) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate
PubChem CID117406965
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate
SMILESCCOC(=O)C(O)c1ccc2ccnc(OC)c2c1
InChIInChI=1S/C14H15NO4/c1-3-19-14(17)12(16)10-5-4-9-6-7-15-13(18-2)11(9)8-10/h4-8,12,16H,3H2,1-2H3
InChIKeyYRBPCXGRLGHEKH-UHFFFAOYSA-N
XLogP1.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
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ethyl 2-(3-bromo-2H-indazol-5-yl)-2-hydroxyacetate
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ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
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1-methoxy-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 126639424
ethyl 2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 117340177
ethyl 2-hydroxy-2-(3-methyl-1,2-benzothiazol-6-yl)acetate
CID 117381147
ethyl 2-hydroxy-2-(2-methyl-1-benzofuran-5-yl)acetate
CID 117340140
ethyl 2-(3-chloro-1H-indol-5-yl)-2-hydroxyacetate
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ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate (CID 117406965) is ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate is CCOC(=O)C(O)c1ccc2ccnc(OC)c2c1.
What is the InChIKey of ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate?
The InChIKey is YRBPCXGRLGHEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-19-14(17)12(16)10-5-4-9-6-7-15-13(18-2)11(9)8-10/h4-8,12,16H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate?
ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate has a molecular weight of 261.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(1-methoxyisoquinolin-7-yl)acetate is sourced from PubChem (CID 117406965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).