4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride

C17H32Cl2N6O — CID 154920865

IUPAC4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
SMILESCl.Cl.c1ncn(CCN2CCN(C3CCOC4(CCNCC4)C3)CC2)n1
InChIInChI=1S/C17H30N6O.2ClH/c1-12-24-17(2-4-18-5-3-17)13-16(1)22-9-6-21(7-10-22)8-11-23-15-19-14-20-23;;/h14-16,18H,1-13H2;2*1H
InChIKeyQOYVTDWAWKXOOL-UHFFFAOYSA-N
MW407.39 g/mol
LogP1.04
Rot. Bonds4

About 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride

4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride (PubChem CID 154920865) has the molecular formula C17H32Cl2N6O and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
PubChem CID154920865
Molecular FormulaC17H32Cl2N6O
Molecular Weight407.39 g/mol
Exact Mass406.20
IUPAC Name4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride
SMILESCl.Cl.c1ncn(CCN2CCN(C3CCOC4(CCNCC4)C3)CC2)n1
InChIInChI=1S/C17H30N6O.2ClH/c1-12-24-17(2-4-18-5-3-17)13-16(1)22-9-6-21(7-10-22)8-11-23-15-19-14-20-23;;/h14-16,18H,1-13H2;2*1H
InChIKeyQOYVTDWAWKXOOL-UHFFFAOYSA-N
XLogP1.04
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
The IUPAC name of 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride (CID 154920865) is 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride.
What is the SMILES notation for 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
The canonical SMILES for 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride is Cl.Cl.c1ncn(CCN2CCN(C3CCOC4(CCNCC4)C3)CC2)n1.
What is the InChIKey of 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
The InChIKey is QOYVTDWAWKXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O.2ClH/c1-12-24-17(2-4-18-5-3-17)13-16(1)22-9-6-21(7-10-22)8-11-23-15-19-14-20-23;;/h14-16,18H,1-13H2;2*1H.
What are the key properties of 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride?
4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride has a molecular weight of 407.39 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecane;dihydrochloride is sourced from PubChem (CID 154920865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).