ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H20N2O2 — CID 163601257

IUPACethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESC=C(c1cccnc1)N1Cc2ccccc2CC1C(=O)OCC
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)18-11-15-7-4-5-8-17(15)13-21(18)14(2)16-9-6-10-20-12-16/h4-10,12,18H,2-3,11,13H2,1H3
InChIKeyDKRONOQXICBUHO-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 163601257) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID163601257
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Nameethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESC=C(c1cccnc1)N1Cc2ccccc2CC1C(=O)OCC
InChIInChI=1S/C19H20N2O2/c1-3-23-19(22)18-11-15-7-4-5-8-17(15)13-21(18)14(2)16-9-6-10-20-12-16/h4-10,12,18H,2-3,11,13H2,1H3
InChIKeyDKRONOQXICBUHO-UHFFFAOYSA-N
XLogP3.04
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate 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

ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038699
ethyl 2-(5-methylsulfonylthiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 71286200
ethyl 2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 162042006
3-pyridin-3-ylpropyl 2-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 20707822
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
methyl 2-[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410979
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 163930944
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2-benzoyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2116320
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 163601257) is ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is C=C(c1cccnc1)N1Cc2ccccc2CC1C(=O)OCC.
What is the InChIKey of ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is DKRONOQXICBUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-3-23-19(22)18-11-15-7-4-5-8-17(15)13-21(18)14(2)16-9-6-10-20-12-16/h4-10,12,18H,2-3,11,13H2,1H3.
What are the key properties of ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 163601257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).