3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C16H27NO5 — CID 22906298

IUPAC3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(CCO)CCC2CN1C(=O)OC
InChIInChI=1S/C16H27NO5/c1-3-22-15(19)14-9-13-8-11(6-7-18)4-5-12(13)10-17(14)16(20)21-2/h11-14,18H,3-10H2,1-2H3
InChIKeyQWCZTYHNDZYKDM-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.81
Rot. Bonds4

About 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 22906298) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID22906298
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(CCO)CCC2CN1C(=O)OC
InChIInChI=1S/C16H27NO5/c1-3-22-15(19)14-9-13-8-11(6-7-18)4-5-12(13)10-17(14)16(20)21-2/h11-14,18H,3-10H2,1-2H3
InChIKeyQWCZTYHNDZYKDM-UHFFFAOYSA-N
XLogP1.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate 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 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 22906298) is 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC2CC(CCO)CCC2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is QWCZTYHNDZYKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-3-22-15(19)14-9-13-8-11(6-7-18)4-5-12(13)10-17(14)16(20)21-2/h11-14,18H,3-10H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl 6-(2-hydroxyethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 22906298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).