ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate

C16H16N2O3 — CID 106543851

IUPACethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H16N2O3/c1-4-21-15(19)16(2,10-17)14-12-6-5-7-13(20-3)11(12)8-9-18-14/h5-9H,4H2,1-3H3
InChIKeyJOMUOQJQFYHJKW-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.59
Rot. Bonds4

About ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate

ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate (PubChem CID 106543851) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate
PubChem CID106543851
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Nameethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate
SMILESCCOC(=O)C(C)(C#N)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H16N2O3/c1-4-21-15(19)16(2,10-17)14-12-6-5-7-13(20-3)11(12)8-9-18-14/h5-9H,4H2,1-3H3
InChIKeyJOMUOQJQFYHJKW-UHFFFAOYSA-N
XLogP2.59
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[1-(4-chlorophenyl)isoquinolin-5-yl]-2-cyanopropanoate
CID 20533893
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
ethyl 2-(10-methoxyphenanthridin-6-yl)-2-methylpropanoate
CID 165176439
2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid
CID 106536335
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
CID 104572337
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
ethyl 2-(5-bromo-2-pyridinyl)-2-cyanopropanoate
CID 104572258
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
3-(5-methoxyisoquinolin-1-yl)-2,2-dimethylpropan-1-amine
CID 82576978
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate?
The IUPAC name of ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate (CID 106543851) is ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate?
The canonical SMILES for ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate is CCOC(=O)C(C)(C#N)c1nccc2c(OC)cccc12.
What is the InChIKey of ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate?
The InChIKey is JOMUOQJQFYHJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-4-21-15(19)16(2,10-17)14-12-6-5-7-13(20-3)11(12)8-9-18-14/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate?
ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate has a molecular weight of 284.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(5-methoxyisoquinolin-1-yl)propanoate is sourced from PubChem (CID 106543851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).