2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H18N2O3 — CID 104559336

IUPAC2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESC=CCNC(=O)CN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H18N2O3/c1-2-7-16-14(18)10-17-8-6-12-11(9-17)4-3-5-13(12)15(19)20/h2-5H,1,6-10H2,(H,16,18)(H,19,20)
InChIKeyQHRPDZWGLTZUKZ-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.05
Rot. Bonds5

About 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559336) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559336
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESC=CCNC(=O)CN1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H18N2O3/c1-2-7-16-14(18)10-17-8-6-12-11(9-17)4-3-5-13(12)15(19)20/h2-5H,1,6-10H2,(H,16,18)(H,19,20)
InChIKeyQHRPDZWGLTZUKZ-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113473925
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-(3-hydroxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559322
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 46662988
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylacetamide
CID 54949308
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
2-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110457090
2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 110456763
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 61485500

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559336) is 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is C=CCNC(=O)CN1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is QHRPDZWGLTZUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-7-16-14(18)10-17-8-6-12-11(9-17)4-3-5-13(12)15(19)20/h2-5H,1,6-10H2,(H,16,18)(H,19,20).
What are the key properties of 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).