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

C23H28N2O4 — CID 54355249

IUPAC3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(C(=CC#N)c3ccccc3)CCC2CN1C(=O)OC
InChIInChI=1S/C23H28N2O4/c1-3-29-22(26)21-14-19-13-17(9-10-18(19)15-25(21)23(27)28-2)20(11-12-24)16-7-5-4-6-8-16/h4-8,11,17-19,21H,3,9-10,13-15H2,1-2H3
InChIKeyUIQZNSYPWAISKU-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.03
Rot. Bonds4

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

3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 54355249) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-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-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID54355249
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(C(=CC#N)c3ccccc3)CCC2CN1C(=O)OC
InChIInChI=1S/C23H28N2O4/c1-3-29-22(26)21-14-19-13-17(9-10-18(19)15-25(21)23(27)28-2)20(11-12-24)16-7-5-4-6-8-16/h4-8,11,17-19,21H,3,9-10,13-15H2,1-2H3
InChIKeyUIQZNSYPWAISKU-UHFFFAOYSA-N
XLogP4.03
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-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-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 54355249) is 3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-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-cyano-1-phenylethenyl)-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-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC2CC(C(=CC#N)c3ccccc3)CCC2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is UIQZNSYPWAISKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-29-22(26)21-14-19-13-17(9-10-18(19)15-25(21)23(27)28-2)20(11-12-24)16-7-5-4-6-8-16/h4-8,11,17-19,21H,3,9-10,13-15H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 6-(2-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 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-cyano-1-phenylethenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 54355249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).