ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H23NO2 — CID 11120813

IUPACethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2c(/C=C/c3ccccc3)cccc2C1C
InChIInChI=1S/C21H23NO2/c1-3-24-21(23)22-15-14-20-18(10-7-11-19(20)16(22)2)13-12-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3/b13-12+
InChIKeyIMTHSCDECVWOGP-OUKQBFOZSA-N
MW321.42 g/mol
LogP4.93
Rot. Bonds3

About ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11120813) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11120813
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2c(/C=C/c3ccccc3)cccc2C1C
InChIInChI=1S/C21H23NO2/c1-3-24-21(23)22-15-14-20-18(10-7-11-19(20)16(22)2)13-12-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3/b13-12+
InChIKeyIMTHSCDECVWOGP-OUKQBFOZSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11120813) is ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2c(/C=C/c3ccccc3)cccc2C1C.
What is the InChIKey of ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IMTHSCDECVWOGP-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-24-21(23)22-15-14-20-18(10-7-11-19(20)16(22)2)13-12-17-8-5-4-6-9-17/h4-13,16H,3,14-15H2,1-2H3/b13-12+.
What are the key properties of ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11120813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).