methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate

C18H18N4O3Se — CID 11069768

IUPACmethyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate
SMILESCOC(=O)C(CC(CN=[N+]=[N-])[Se]c1ccccc1)C(=O)c1ccncc1
InChIInChI=1S/C18H18N4O3Se/c1-25-18(24)16(17(23)13-7-9-20-10-8-13)11-15(12-21-22-19)26-14-5-3-2-4-6-14/h2-10,15-16H,11-12H2,1H3
InChIKeyCJNBLQSCZKJEME-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.57
Rot. Bonds9

About methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate

methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate (PubChem CID 11069768) has the molecular formula C18H18N4O3Se and a molecular weight of 417.33 g/mol. Its IUPAC name is methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate
PubChem CID11069768
Molecular FormulaC18H18N4O3Se
Molecular Weight417.33 g/mol
Exact Mass418.05
IUPAC Namemethyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate
SMILESCOC(=O)C(CC(CN=[N+]=[N-])[Se]c1ccccc1)C(=O)c1ccncc1
InChIInChI=1S/C18H18N4O3Se/c1-25-18(24)16(17(23)13-7-9-20-10-8-13)11-15(12-21-22-19)26-14-5-3-2-4-6-14/h2-10,15-16H,11-12H2,1H3
InChIKeyCJNBLQSCZKJEME-UHFFFAOYSA-N
XLogP2.57
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate?
The IUPAC name of methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate (CID 11069768) is methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate.
What is the SMILES notation for methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate?
The canonical SMILES for methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate is COC(=O)C(CC(CN=[N+]=[N-])[Se]c1ccccc1)C(=O)c1ccncc1.
What is the InChIKey of methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate?
The InChIKey is CJNBLQSCZKJEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3Se/c1-25-18(24)16(17(23)13-7-9-20-10-8-13)11-15(12-21-22-19)26-14-5-3-2-4-6-14/h2-10,15-16H,11-12H2,1H3.
What are the key properties of methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate?
methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate has a molecular weight of 417.33 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-azido-4-phenylselanyl-2-(pyridine-4-carbonyl)pentanoate is sourced from PubChem (CID 11069768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).