2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

C17H19N5O3 — CID 137479949

IUPAC2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#CN1CCC2(C1)Oc1nc(C(=O)N3CCCCC3)ccc1NC2=O
InChIInChI=1S/C17H19N5O3/c18-11-21-9-6-17(10-21)16(24)20-12-4-5-13(19-14(12)25-17)15(23)22-7-2-1-3-8-22/h4-5H,1-3,6-10H2,(H,20,24)
InChIKeyKOVBFCNYAQNHLI-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.96
Rot. Bonds1

About 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile

2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (PubChem CID 137479949) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.

Molecular Properties

Compound Name2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
PubChem CID137479949
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile
SMILESN#CN1CCC2(C1)Oc1nc(C(=O)N3CCCCC3)ccc1NC2=O
InChIInChI=1S/C17H19N5O3/c18-11-21-9-6-17(10-21)16(24)20-12-4-5-13(19-14(12)25-17)15(23)22-7-2-1-3-8-22/h4-5H,1-3,6-10H2,(H,20,24)
InChIKeyKOVBFCNYAQNHLI-UHFFFAOYSA-N
XLogP0.96
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The IUPAC name of 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile (CID 137479949) is 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile.
What is the SMILES notation for 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The canonical SMILES for 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is N#CN1CCC2(C1)Oc1nc(C(=O)N3CCCCC3)ccc1NC2=O.
What is the InChIKey of 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
The InChIKey is KOVBFCNYAQNHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c18-11-21-9-6-17(10-21)16(24)20-12-4-5-13(19-14(12)25-17)15(23)22-7-2-1-3-8-22/h4-5H,1-3,6-10H2,(H,20,24).
What are the key properties of 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile?
2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-(piperidine-1-carbonyl)spiro[1H-pyrido[2,3-b][1,4]oxazine-3,3'-pyrrolidine]-1'-carbonitrile is sourced from PubChem (CID 137479949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).