ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate

C17H25N5O3 — CID 667177

IUPACethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)CC1
InChIInChI=1S/C17H25N5O3/c1-2-25-16(24)22-10-8-21(9-11-22)15-19-14(23)13(12-18)17(20-15)6-4-3-5-7-17/h13H,2-11H2,1H3,(H,19,20,23)
InChIKeyYCSGPFXRXUIHRO-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.09
Rot. Bonds1

About ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate

ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate (PubChem CID 667177) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate
PubChem CID667177
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nameethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)CC1
InChIInChI=1S/C17H25N5O3/c1-2-25-16(24)22-10-8-21(9-11-22)15-19-14(23)13(12-18)17(20-15)6-4-3-5-7-17/h13H,2-11H2,1H3,(H,19,20,23)
InChIKeyYCSGPFXRXUIHRO-UHFFFAOYSA-N
XLogP1.09
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate (CID 667177) is ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=NC3(CCCCC3)C(C#N)C(=O)N2)CC1.
What is the InChIKey of ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate?
The InChIKey is YCSGPFXRXUIHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-2-25-16(24)22-10-8-21(9-11-22)15-19-14(23)13(12-18)17(20-15)6-4-3-5-7-17/h13H,2-11H2,1H3,(H,19,20,23).
What are the key properties of ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate?
ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyano-4-oxo-1,3-diazaspiro[5.5]undec-1-en-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 667177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).