ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

C20H29NO4 — CID 3293337

IUPACethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCC2(O)CCCCC2C1c1ccccc1OCC
InChIInChI=1S/C20H29NO4/c1-3-24-17-11-6-5-9-15(17)18-16-10-7-8-12-20(16,23)13-14-21(18)19(22)25-4-2/h5-6,9,11,16,18,23H,3-4,7-8,10,12-14H2,1-2H3
InChIKeyDACSVXUPQCTHND-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.91
Rot. Bonds4

About ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 3293337) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID3293337
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nameethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCC2(O)CCCCC2C1c1ccccc1OCC
InChIInChI=1S/C20H29NO4/c1-3-24-17-11-6-5-9-15(17)18-16-10-7-8-12-20(16,23)13-14-21(18)19(22)25-4-2/h5-6,9,11,16,18,23H,3-4,7-8,10,12-14H2,1-2H3
InChIKeyDACSVXUPQCTHND-UHFFFAOYSA-N
XLogP3.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-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-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CID 3293337) is ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is CCOC(=O)N1CCC2(O)CCCCC2C1c1ccccc1OCC.
What is the InChIKey of ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is DACSVXUPQCTHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-24-17-11-6-5-9-15(17)18-16-10-7-8-12-20(16,23)13-14-21(18)19(22)25-4-2/h5-6,9,11,16,18,23H,3-4,7-8,10,12-14H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3293337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).