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

C17H29NO5 — CID 22906290

IUPAC3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(CCCO)CCC2CN1C(=O)OC
InChIInChI=1S/C17H29NO5/c1-3-23-16(20)15-10-14-9-12(5-4-8-19)6-7-13(14)11-18(15)17(21)22-2/h12-15,19H,3-11H2,1-2H3
InChIKeyZGLXVIANMSGYSZ-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.20
Rot. Bonds5

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

3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 22906290) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID22906290
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(CCCO)CCC2CN1C(=O)OC
InChIInChI=1S/C17H29NO5/c1-3-23-16(20)15-10-14-9-12(5-4-8-19)6-7-13(14)11-18(15)17(21)22-2/h12-15,19H,3-11H2,1-2H3
InChIKeyZGLXVIANMSGYSZ-UHFFFAOYSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 22906290) is 3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC2CC(CCCO)CCC2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is ZGLXVIANMSGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-3-23-16(20)15-10-14-9-12(5-4-8-19)6-7-13(14)11-18(15)17(21)22-2/h12-15,19H,3-11H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 6-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.20, 5 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-(3-hydroxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 22906290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).