2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

C16H25N5O — CID 5300481

IUPAC2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESCCN1CCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)CC1
InChIInChI=1S/C16H25N5O/c1-2-20-8-10-21(11-9-20)15-18-14(22)13(12-17)16(19-15)6-4-3-5-7-16/h13H,2-11H2,1H3,(H,18,19,22)
InChIKeyUHJQEYFQRJTEOK-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.95
Rot. Bonds1

About 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile

2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (PubChem CID 5300481) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
PubChem CID5300481
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
SMILESCCN1CCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)CC1
InChIInChI=1S/C16H25N5O/c1-2-20-8-10-21(11-9-20)15-18-14(22)13(12-17)16(19-15)6-4-3-5-7-16/h13H,2-11H2,1H3,(H,18,19,22)
InChIKeyUHJQEYFQRJTEOK-UHFFFAOYSA-N
XLogP0.95
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile (CID 5300481) is 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is CCN1CCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
The InChIKey is UHJQEYFQRJTEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-2-20-8-10-21(11-9-20)15-18-14(22)13(12-17)16(19-15)6-4-3-5-7-16/h13H,2-11H2,1H3,(H,18,19,22).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile?
2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile has a molecular weight of 303.41 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile is sourced from PubChem (CID 5300481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).