methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate

C21H17N7O3 — CID 54085493

IUPACmethyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCOC(=O)N1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C21H17N7O3/c1-31-21(30)28-12-16(10-14-2-6-18(7-3-14)24-26-22)20(29)17(13-28)11-15-4-8-19(9-5-15)25-27-23/h2-11H,12-13H2,1H3
InChIKeyMQDYHMCEVHRFOD-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.69
Rot. Bonds4

About methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate

methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 54085493) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID54085493
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Namemethyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCOC(=O)N1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C21H17N7O3/c1-31-21(30)28-12-16(10-14-2-6-18(7-3-14)24-26-22)20(29)17(13-28)11-15-4-8-19(9-5-15)25-27-23/h2-11H,12-13H2,1H3
InChIKeyMQDYHMCEVHRFOD-UHFFFAOYSA-N
XLogP5.69
TPSA144.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate (CID 54085493) is methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate is COC(=O)N1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C(=Cc2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is MQDYHMCEVHRFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3/c1-31-21(30)28-12-16(10-14-2-6-18(7-3-14)24-26-22)20(29)17(13-28)11-15-4-8-19(9-5-15)25-27-23/h2-11H,12-13H2,1H3.
What are the key properties of methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[(4-azidophenyl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 54085493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).