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

C21H26N2O4 — CID 67809008

IUPAC3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(c3ccc(C#N)cc3)CCC2CN1C(=O)OC
InChIInChI=1S/C21H26N2O4/c1-3-27-20(24)19-11-18-10-16(15-6-4-14(12-22)5-7-15)8-9-17(18)13-23(19)21(25)26-2/h4-7,16-19H,3,8-11,13H2,1-2H3
InChIKeySNFAZEJYZXAAJN-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.46
Rot. Bonds3

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

3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 67809008) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID67809008
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)C1CC2CC(c3ccc(C#N)cc3)CCC2CN1C(=O)OC
InChIInChI=1S/C21H26N2O4/c1-3-27-20(24)19-11-18-10-16(15-6-4-14(12-22)5-7-15)8-9-17(18)13-23(19)21(25)26-2/h4-7,16-19H,3,8-11,13H2,1-2H3
InChIKeySNFAZEJYZXAAJN-UHFFFAOYSA-N
XLogP3.46
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-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-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 67809008) is 3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-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-(4-cyanophenyl)-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-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC2CC(c3ccc(C#N)cc3)CCC2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is SNFAZEJYZXAAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-27-20(24)19-11-18-10-16(15-6-4-14(12-22)5-7-15)8-9-17(18)13-23(19)21(25)26-2/h4-7,16-19H,3,8-11,13H2,1-2H3.
What are the key properties of 3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl 6-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.46, 3 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-(4-cyanophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 67809008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).