ethyl 4-isoquinolin-1-yl-4-oxobutanoate

C15H15NO3 — CID 66324026

IUPACethyl 4-isoquinolin-1-yl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H15NO3/c1-2-19-14(18)8-7-13(17)15-12-6-4-3-5-11(12)9-10-16-15/h3-6,9-10H,2,7-8H2,1H3
InChIKeyVUFNCIGGPMFRLO-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.76
Rot. Bonds5

About ethyl 4-isoquinolin-1-yl-4-oxobutanoate

ethyl 4-isoquinolin-1-yl-4-oxobutanoate (PubChem CID 66324026) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 4-isoquinolin-1-yl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-isoquinolin-1-yl-4-oxobutanoate
PubChem CID66324026
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 4-isoquinolin-1-yl-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H15NO3/c1-2-19-14(18)8-7-13(17)15-12-6-4-3-5-11(12)9-10-16-15/h3-6,9-10H,2,7-8H2,1H3
InChIKeyVUFNCIGGPMFRLO-UHFFFAOYSA-N
XLogP2.76
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
ethyl 3-isoquinolin-1-yl-2-methyl-3-oxopropanoate
CID 70696436
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
CID 71614454
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
ethyl isoquinoline-1-carboximidate
CID 63949879
ethyl butanoate;quinoline
CID 174829531
isoquinoline-1-carboxamide;hydrochloride
CID 57458906
ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
propan-2-yl isoquinoline-1-carboxylate
CID 57319572
ethyl 2-benzyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 60612136

Frequently Asked Questions

What is the IUPAC name of ethyl 4-isoquinolin-1-yl-4-oxobutanoate?
The IUPAC name of ethyl 4-isoquinolin-1-yl-4-oxobutanoate (CID 66324026) is ethyl 4-isoquinolin-1-yl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-isoquinolin-1-yl-4-oxobutanoate?
The canonical SMILES for ethyl 4-isoquinolin-1-yl-4-oxobutanoate is CCOC(=O)CCC(=O)c1nccc2ccccc12.
What is the InChIKey of ethyl 4-isoquinolin-1-yl-4-oxobutanoate?
The InChIKey is VUFNCIGGPMFRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-19-14(18)8-7-13(17)15-12-6-4-3-5-11(12)9-10-16-15/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of ethyl 4-isoquinolin-1-yl-4-oxobutanoate?
ethyl 4-isoquinolin-1-yl-4-oxobutanoate has a molecular weight of 257.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-isoquinolin-1-yl-4-oxobutanoate is sourced from PubChem (CID 66324026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).