ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate

C14H17NO2 — CID 169480490

IUPACethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc2c1CCNC2
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)7-6-11-4-3-5-12-10-15-9-8-13(11)12/h3-7,15H,2,8-10H2,1H3
InChIKeyACQWFXKJVWZVCA-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.91
Rot. Bonds3

About ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate

ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate (PubChem CID 169480490) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
PubChem CID169480490
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nameethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc2c1CCNC2
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)7-6-11-4-3-5-12-10-15-9-8-13(11)12/h3-7,15H,2,8-10H2,1H3
InChIKeyACQWFXKJVWZVCA-UHFFFAOYSA-N
XLogP1.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate 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

methyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate
CID 169479132
S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170480310
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)prop-2-enoate
CID 76832044
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480024
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl 3-(7-chloro-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-2-yl)prop-2-enoate
CID 54039095
2-amino-3-(3-ethoxy-3-oxoprop-1-enyl)benzoic acid
CID 169480669

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate (CID 169480490) is ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate is CCOC(=O)C=Cc1cccc2c1CCNC2.
What is the InChIKey of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
The InChIKey is ACQWFXKJVWZVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-17-14(16)7-6-11-4-3-5-12-10-15-9-8-13(11)12/h3-7,15H,2,8-10H2,1H3.
What are the key properties of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate?
ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate has a molecular weight of 231.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-enoate is sourced from PubChem (CID 169480490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).