ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate

C15H17NO4 — CID 171897607

IUPACethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc2ccncc12
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)8-13(17)15(19)11-5-3-4-10-6-7-16-9-12(10)11/h3-7,9,13,15,17,19H,2,8H2,1H3
InChIKeyXFGPWJNMWPTIND-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.58
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate

ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate (PubChem CID 171897607) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
PubChem CID171897607
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate
SMILESCCOC(=O)CC(O)C(O)c1cccc2ccncc12
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)8-13(17)15(19)11-5-3-4-10-6-7-16-9-12(10)11/h3-7,9,13,15,17,19H,2,8H2,1H3
InChIKeyXFGPWJNMWPTIND-UHFFFAOYSA-N
XLogP1.58
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,3-dihydroxy-3-isoquinolin-8-ylpropanoate
CID 171866326
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)pyridine-4-carboxylic acid
CID 171897479
N-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl)acetamide
CID 171883274
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 171898352
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
ethyl 3,4-dihydroxy-4-(4-methylnaphthalen-1-yl)butanoate
CID 171898110
1-isoquinolin-8-yl-2-methylpentan-1-ol
CID 103139250
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
1-isoquinolin-8-yl-2-phenylbutan-1-ol
CID 103139135
ethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171897786

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate (CID 171897607) is ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate is CCOC(=O)CC(O)C(O)c1cccc2ccncc12.
What is the InChIKey of ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate?
The InChIKey is XFGPWJNMWPTIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-14(18)8-13(17)15(19)11-5-3-4-10-6-7-16-9-12(10)11/h3-7,9,13,15,17,19H,2,8H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate?
ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate has a molecular weight of 275.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-isoquinolin-8-ylbutanoate is sourced from PubChem (CID 171897607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).