tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate

C18H28N2O3 — CID 135194475

IUPACtert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C)(CC(C#N)C(=O)C2(C)C)C1
InChIInChI=1S/C18H28N2O3/c1-16(2,3)23-15(22)20-8-7-13-17(4,5)14(21)12(10-19)9-18(13,6)11-20/h12-13H,7-9,11H2,1-6H3
InChIKeyUPHGMARSKDWEGK-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.39
Rot. Bonds

About tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate

tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate (PubChem CID 135194475) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
PubChem CID135194475
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C(C)(CC(C#N)C(=O)C2(C)C)C1
InChIInChI=1S/C18H28N2O3/c1-16(2,3)23-15(22)20-8-7-13-17(4,5)14(21)12(10-19)9-18(13,6)11-20/h12-13H,7-9,11H2,1-6H3
InChIKeyUPHGMARSKDWEGK-UHFFFAOYSA-N
XLogP3.39
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate (CID 135194475) is tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2C(C)(CC(C#N)C(=O)C2(C)C)C1.
What is the InChIKey of tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
The InChIKey is UPHGMARSKDWEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-16(2,3)23-15(22)20-8-7-13-17(4,5)14(21)12(10-19)9-18(13,6)11-20/h12-13H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate?
tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-5,5,8a-trimethyl-6-oxo-1,3,4,4a,7,8-hexahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 135194475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).