3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile

C18H20N8O — CID 118466996

IUPAC3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile
SMILESN#CN1CCCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C18H20N8O/c19-11-24-3-1-2-13(8-24)14-6-16(18-20-12-21-26(18)9-14)22-17-7-15-10-27-5-4-25(15)23-17/h6-7,9,12-13H,1-5,8,10H2,(H,22,23)
InChIKeyDFBNMXWGXDBVMP-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.86
Rot. Bonds3

About 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile

3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile (PubChem CID 118466996) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile
PubChem CID118466996
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile
SMILESN#CN1CCCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
InChIInChI=1S/C18H20N8O/c19-11-24-3-1-2-13(8-24)14-6-16(18-20-12-21-26(18)9-14)22-17-7-15-10-27-5-4-25(15)23-17/h6-7,9,12-13H,1-5,8,10H2,(H,22,23)
InChIKeyDFBNMXWGXDBVMP-UHFFFAOYSA-N
XLogP1.86
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile?
The IUPAC name of 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile (CID 118466996) is 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile?
The canonical SMILES for 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile is N#CN1CCCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.
What is the InChIKey of 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile?
The InChIKey is DFBNMXWGXDBVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O/c19-11-24-3-1-2-13(8-24)14-6-16(18-20-12-21-26(18)9-14)22-17-7-15-10-27-5-4-25(15)23-17/h6-7,9,12-13H,1-5,8,10H2,(H,22,23).
What are the key properties of 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile?
3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile has a molecular weight of 364.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 118466996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).