diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate

C17H26N2O4 — CID 10543845

IUPACdiethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC[C@@]2(C#N)CN[C@H](C)CC12
InChIInChI=1S/C17H26N2O4/c1-4-22-14(20)17(15(21)23-5-2)8-6-7-16(10-18)11-19-12(3)9-13(16)17/h12-13,19H,4-9,11H2,1-3H3/t12-,13?,16-/m1/s1
InChIKeySEDCZBDBWNFMEF-PTLQBWSTSA-N
MW322.41 g/mol
LogP1.79
Rot. Bonds4

About diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate

diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate (PubChem CID 10543845) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate
PubChem CID10543845
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namediethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC[C@@]2(C#N)CN[C@H](C)CC12
InChIInChI=1S/C17H26N2O4/c1-4-22-14(20)17(15(21)23-5-2)8-6-7-16(10-18)11-19-12(3)9-13(16)17/h12-13,19H,4-9,11H2,1-3H3/t12-,13?,16-/m1/s1
InChIKeySEDCZBDBWNFMEF-PTLQBWSTSA-N
XLogP1.79
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate?
The IUPAC name of diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate (CID 10543845) is diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate?
The canonical SMILES for diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC[C@@]2(C#N)CN[C@H](C)CC12.
What is the InChIKey of diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate?
The InChIKey is SEDCZBDBWNFMEF-PTLQBWSTSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-22-14(20)17(15(21)23-5-2)8-6-7-16(10-18)11-19-12(3)9-13(16)17/h12-13,19H,4-9,11H2,1-3H3/t12-,13?,16-/m1/s1.
What are the key properties of diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate?
diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,8aS)-8a-cyano-3-methyl-1,2,3,4,4a,6,7,8-octahydroisoquinoline-5,5-dicarboxylate is sourced from PubChem (CID 10543845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).