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

C21H26FN3O4 — CID 131725054

IUPAC3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3cccc(F)c3C#N)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C21H26FN3O4/c1-3-29-20(26)19-10-14-9-15(8-7-13(14)12-25(19)21(27)28-2)24-18-6-4-5-17(22)16(18)11-23/h4-6,13-15,19,24H,3,7-10,12H2,1-2H3/t13-,14+,15-,19-/m0/s1
InChIKeyMECBQFRXNLHFPT-YGTYGHESSA-N
MW403.45 g/mol
LogP3.30
Rot. Bonds4

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

3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 131725054) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID131725054
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3cccc(F)c3C#N)CC[C@H]2CN1C(=O)OC
InChIInChI=1S/C21H26FN3O4/c1-3-29-20(26)19-10-14-9-15(8-7-13(14)12-25(19)21(27)28-2)24-18-6-4-5-17(22)16(18)11-23/h4-6,13-15,19,24H,3,7-10,12H2,1-2H3/t13-,14+,15-,19-/m0/s1
InChIKeyMECBQFRXNLHFPT-YGTYGHESSA-N
XLogP3.30
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-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 (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 131725054) is 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-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 (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@@H](Nc3cccc(F)c3C#N)CC[C@H]2CN1C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is MECBQFRXNLHFPT-YGTYGHESSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-3-29-20(26)19-10-14-9-15(8-7-13(14)12-25(19)21(27)28-2)24-18-6-4-5-17(22)16(18)11-23/h4-6,13-15,19,24H,3,7-10,12H2,1-2H3/t13-,14+,15-,19-/m0/s1.
What are the key properties of 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?
3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 403.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O-methyl (3S,4aR,6S,8aR)-6-(2-cyano-3-fluoroanilino)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 131725054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).