ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate

C17H19NO3 — CID 135003344

IUPACethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C17H19NO3/c1-3-21-17(20)9-11-18-10-8-14-6-4-5-7-15(14)16(18)12-13(2)19/h4-11,16H,3,12H2,1-2H3/b11-9+
InChIKeyLYKTZOXSXWMNTG-PKNBQFBNSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds5

About ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate

ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate (PubChem CID 135003344) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
PubChem CID135003344
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1C=Cc2ccccc2C1CC(C)=O
InChIInChI=1S/C17H19NO3/c1-3-21-17(20)9-11-18-10-8-14-6-4-5-7-15(14)16(18)12-13(2)19/h4-11,16H,3,12H2,1-2H3/b11-9+
InChIKeyLYKTZOXSXWMNTG-PKNBQFBNSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
methyl 3-methyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759320
methyl 3-heptyl-1-(2-oxopropyl)-1H-isoquinoline-2-carboxylate
CID 16759036
ethyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508523
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
Ethyl 1-(2-oxo-2-phenylethyl)isoquinoline-2(1H)-carboxylate
CID 12737530
ethyl 1-(2-oxocyclohexyl)-1H-isoquinoline-2-carboxylate
CID 12737532
methyl (2R)-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxylate
CID 102127135
ethyl (E)-4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate
CID 19778180
1-tert-butoxycarbonyl-2-(4-fluoro-2-methylphenyl)-4-oxo-3,4-dihydro-2H-pyridine
CID 57939453
Ethyl 4-[[2-(4-fluorobenzoyl)phenyl]methyl-propan-2-ylamino]but-2-enoate
CID 67859777
ethyl 2-(2-methyl-1H-isoquinolin-1-yl)acetate
CID 10537491

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate (CID 135003344) is ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate is CCOC(=O)/C=C/N1C=Cc2ccccc2C1CC(C)=O.
What is the InChIKey of ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
The InChIKey is LYKTZOXSXWMNTG-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-21-17(20)9-11-18-10-8-14-6-4-5-7-15(14)16(18)12-13(2)19/h4-11,16H,3,12H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate?
ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate has a molecular weight of 285.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate is sourced from PubChem (CID 135003344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).