3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile

C13H20N4O — CID 114238992

IUPAC3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
SMILESN#CC1(N2CCNCC2)CC(=O)N2CCCCC21
InChIInChI=1S/C13H20N4O/c14-10-13(16-7-4-15-5-8-16)9-12(18)17-6-2-1-3-11(13)17/h11,15H,1-9H2
InChIKeyQXGPDBSEXOPFPN-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.06
Rot. Bonds1

About 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile

3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile (PubChem CID 114238992) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
PubChem CID114238992
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
SMILESN#CC1(N2CCNCC2)CC(=O)N2CCCCC21
InChIInChI=1S/C13H20N4O/c14-10-13(16-7-4-15-5-8-16)9-12(18)17-6-2-1-3-11(13)17/h11,15H,1-9H2
InChIKeyQXGPDBSEXOPFPN-UHFFFAOYSA-N
XLogP-0.06
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-yl-3-oxo-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
CID 114239126
1-(cyclopentylamino)-3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1-carbonitrile
CID 114239000
3-oxo-1-(2,2,2-trifluoroethylamino)-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile
CID 114239004
1-(1,4-diazepan-1-yl)-2-methoxycyclohexane-1-carbonitrile
CID 106872853
1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile
CID 64755953
4-(1-propan-2-ylpiperidin-2-yl)-1,4-diazepan-5-one
CID 115100453
(1R,8aS)-1-hydroxy-1-phenyl-2,5,6,7,8,8a-hexahydroindolizin-3-one
CID 125489087
3-(1,4-diazepan-1-yl)-2-methylthiane-3-carbonitrile
CID 79951034
1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 11064422
(4aS)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5-dicarbonitrile
CID 40921499
1-cyclohexylpiperazin-2-one;hydrate
CID 86812142
4-cyclopentyl-1,4-diazocan-5-one
CID 117015321

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The IUPAC name of 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile (CID 114238992) is 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile.
What is the SMILES notation for 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The canonical SMILES for 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile is N#CC1(N2CCNCC2)CC(=O)N2CCCCC21.
What is the InChIKey of 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
The InChIKey is QXGPDBSEXOPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c14-10-13(16-7-4-15-5-8-16)9-12(18)17-6-2-1-3-11(13)17/h11,15H,1-9H2.
What are the key properties of 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile?
3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-piperazin-1-yl-2,5,6,7,8,8a-hexahydroindolizine-1-carbonitrile is sourced from PubChem (CID 114238992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).