ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate

C14H15NO3 — CID 104505059

IUPACethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
SMILESCCOC(=O)CC(O)c1cncc2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)7-13(16)12-9-15-8-10-5-3-4-6-11(10)12/h3-6,8-9,13,16H,2,7H2,1H3
InChIKeyLAYGTCVVWZHJCE-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.22
Rot. Bonds4

About ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate

ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate (PubChem CID 104505059) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
PubChem CID104505059
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
SMILESCCOC(=O)CC(O)c1cncc2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)7-13(16)12-9-15-8-10-5-3-4-6-11(10)12/h3-6,8-9,13,16H,2,7H2,1H3
InChIKeyLAYGTCVVWZHJCE-UHFFFAOYSA-N
XLogP2.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937
1-isoquinolin-4-yl-2-propoxyethanol
CID 63938415
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
2-isoquinolin-4-ylbutanoic acid
CID 63940915
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
2-(5-ethylthiophen-2-yl)-1-isoquinolin-4-ylethanol
CID 104504624
2-cycloheptyl-1-isoquinolin-4-ylethanol
CID 115798049

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate?
The IUPAC name of ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate (CID 104505059) is ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate?
The canonical SMILES for ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate is CCOC(=O)CC(O)c1cncc2ccccc12.
What is the InChIKey of ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate?
The InChIKey is LAYGTCVVWZHJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-14(17)7-13(16)12-9-15-8-10-5-3-4-6-11(10)12/h3-6,8-9,13,16H,2,7H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate?
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate has a molecular weight of 245.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate is sourced from PubChem (CID 104505059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).