ethyl 3-but-3-enylisoquinoline-4-carboxylate

C16H17NO2 — CID 102519874

IUPACethyl 3-but-3-enylisoquinoline-4-carboxylate
SMILESC=CCCc1ncc2ccccc2c1C(=O)OCC
InChIInChI=1S/C16H17NO2/c1-3-5-10-14-15(16(18)19-4-2)13-9-7-6-8-12(13)11-17-14/h3,6-9,11H,1,4-5,10H2,2H3
InChIKeyHTGZBSCXLXVFOM-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.53
Rot. Bonds5

About ethyl 3-but-3-enylisoquinoline-4-carboxylate

ethyl 3-but-3-enylisoquinoline-4-carboxylate (PubChem CID 102519874) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 3-but-3-enylisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-but-3-enylisoquinoline-4-carboxylate
PubChem CID102519874
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Nameethyl 3-but-3-enylisoquinoline-4-carboxylate
SMILESC=CCCc1ncc2ccccc2c1C(=O)OCC
InChIInChI=1S/C16H17NO2/c1-3-5-10-14-15(16(18)19-4-2)13-9-7-6-8-12(13)11-17-14/h3,6-9,11H,1,4-5,10H2,2H3
InChIKeyHTGZBSCXLXVFOM-UHFFFAOYSA-N
XLogP3.53
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-but-3-enylisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-but-3-enylisoquinoline-4-carboxylate (CID 102519874) is ethyl 3-but-3-enylisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-but-3-enylisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-but-3-enylisoquinoline-4-carboxylate is C=CCCc1ncc2ccccc2c1C(=O)OCC.
What is the InChIKey of ethyl 3-but-3-enylisoquinoline-4-carboxylate?
The InChIKey is HTGZBSCXLXVFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-5-10-14-15(16(18)19-4-2)13-9-7-6-8-12(13)11-17-14/h3,6-9,11H,1,4-5,10H2,2H3.
What are the key properties of ethyl 3-but-3-enylisoquinoline-4-carboxylate?
ethyl 3-but-3-enylisoquinoline-4-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-but-3-enylisoquinoline-4-carboxylate is sourced from PubChem (CID 102519874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).