5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate

C20H24N2O3Se — CID 46854850

IUPAC5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CCCCC[Se]C#N)C1=O
InChIInChI=1S/C20H24N2O3Se/c1-25-16-7-8-17-15(12-16)6-5-9-20(17)13-18(23)22(19(20)24)10-3-2-4-11-26-14-21/h7-8,12H,2-6,9-11,13H2,1H3
InChIKeyWTSKQEKRJMFMAP-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.80
Rot. Bonds7

About 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate

5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate (PubChem CID 46854850) has the molecular formula C20H24N2O3Se and a molecular weight of 419.38 g/mol. Its IUPAC name is 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate.

Molecular Properties

Compound Name5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate
PubChem CID46854850
Molecular FormulaC20H24N2O3Se
Molecular Weight419.38 g/mol
Exact Mass420.10
IUPAC Name5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate
SMILESCOc1ccc2c(c1)CCCC21CC(=O)N(CCCCC[Se]C#N)C1=O
InChIInChI=1S/C20H24N2O3Se/c1-25-16-7-8-17-15(12-16)6-5-9-20(17)13-18(23)22(19(20)24)10-3-2-4-11-26-14-21/h7-8,12H,2-6,9-11,13H2,1H3
InChIKeyWTSKQEKRJMFMAP-UHFFFAOYSA-N
XLogP2.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate?
The IUPAC name of 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate (CID 46854850) is 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate.
What is the SMILES notation for 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate?
The canonical SMILES for 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate is COc1ccc2c(c1)CCCC21CC(=O)N(CCCCC[Se]C#N)C1=O.
What is the InChIKey of 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate?
The InChIKey is WTSKQEKRJMFMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3Se/c1-25-16-7-8-17-15(12-16)6-5-9-20(17)13-18(23)22(19(20)24)10-3-2-4-11-26-14-21/h7-8,12H,2-6,9-11,13H2,1H3.
What are the key properties of 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate?
5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate has a molecular weight of 419.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)pentyl selenocyanate is sourced from PubChem (CID 46854850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).