ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate

C17H21NO4 — CID 10859641

IUPACethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2CCN1C(C)=O
InChIInChI=1S/C17H21NO4/c1-4-22-17(21)15(11(2)19)16-14-8-6-5-7-13(14)9-10-18(16)12(3)20/h5-8,15-16H,4,9-10H2,1-3H3
InChIKeyUARPCMMWSASLDH-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.90
Rot. Bonds4

About ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate

ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate (PubChem CID 10859641) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
PubChem CID10859641
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2CCN1C(C)=O
InChIInChI=1S/C17H21NO4/c1-4-22-17(21)15(11(2)19)16-14-8-6-5-7-13(14)9-10-18(16)12(3)20/h5-8,15-16H,4,9-10H2,1-3H3
InChIKeyUARPCMMWSASLDH-UHFFFAOYSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
1-nonan-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 175901516
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
ethyl 2-amino-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate;hydrochloride
CID 19385933
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate (CID 10859641) is ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)C1c2ccccc2CCN1C(C)=O.
What is the InChIKey of ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate?
The InChIKey is UARPCMMWSASLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-22-17(21)15(11(2)19)16-14-8-6-5-7-13(14)9-10-18(16)12(3)20/h5-8,15-16H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate?
ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate has a molecular weight of 303.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 10859641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).