ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate

C14H15NO4 — CID 171866326

IUPACethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
SMILESCCOC(=O)C(O)C(O)c1cccc2ccncc12
InChIInChI=1S/C14H15NO4/c1-2-19-14(18)13(17)12(16)10-5-3-4-9-6-7-15-8-11(9)10/h3-8,12-13,16-17H,2H2,1H3
InChIKeyLUFNACBDPYIWJX-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.19
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate

ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate (PubChem CID 171866326) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
PubChem CID171866326
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
SMILESCCOC(=O)C(O)C(O)c1cccc2ccncc12
InChIInChI=1S/C14H15NO4/c1-2-19-14(18)13(17)12(16)10-5-3-4-9-6-7-15-8-11(9)10/h3-8,12-13,16-17H,2H2,1H3
InChIKeyLUFNACBDPYIWJX-UHFFFAOYSA-N
XLogP1.19
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
CID 171897607
1-isoquinolin-8-yl-2-methylpentan-1-ol
CID 103139250
ethyl 2,3-dihydroxy-3-(4-methoxy-3-pyridinyl)propanoate
CID 171865897
1-isoquinolin-8-ylpentan-1-ol
CID 103138987
1-isoquinolin-8-yl-2-phenylbutan-1-ol
CID 103139135
N-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl)acetamide
CID 171883274
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
2-ethoxy-1-isoquinolin-8-ylpentan-1-amine
CID 103143794
lithium;di(propan-2-yl)azanide;ethyl 2-isoquinolin-5-ylpropanoate
CID 87935686

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate (CID 171866326) is ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate is CCOC(=O)C(O)C(O)c1cccc2ccncc12.
What is the InChIKey of ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate?
The InChIKey is LUFNACBDPYIWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-19-14(18)13(17)12(16)10-5-3-4-9-6-7-15-8-11(9)10/h3-8,12-13,16-17H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate?
ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate has a molecular weight of 261.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate is sourced from PubChem (CID 171866326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).