2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile

C22H29N5O — CID 16585482

IUPAC2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESN#CC1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCCC2
InChIInChI=1S/C22H29N5O/c23-16-19-20(28)24-21(25-22(19)10-6-1-2-7-11-22)27-14-12-26(13-15-27)17-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-15,17H2,(H,24,25,28)
InChIKeyMDBNWYKOLRZENB-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.52
Rot. Bonds2

About 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile

2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (PubChem CID 16585482) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
PubChem CID16585482
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESN#CC1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCCC2
InChIInChI=1S/C22H29N5O/c23-16-19-20(28)24-21(25-22(19)10-6-1-2-7-11-22)27-14-12-26(13-15-27)17-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-15,17H2,(H,24,25,28)
InChIKeyMDBNWYKOLRZENB-UHFFFAOYSA-N
XLogP2.52
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 28962937
(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 2039929
(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
CID 86309083
CID 59873065
CID 59873065
9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 17229261
1-(4-benzylpiperazin-1-yl)cyclobutane-1-carbonitrile
CID 126539189
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
1-benzylazepane
CID 10954328
ethyl 2-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036417
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (CID 16585482) is 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is N#CC1C(=O)NC(N2CCN(Cc3ccccc3)CC2)=NC12CCCCCC2.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The InChIKey is MDBNWYKOLRZENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c23-16-19-20(28)24-21(25-22(19)10-6-1-2-7-11-22)27-14-12-26(13-15-27)17-18-8-4-3-5-9-18/h3-5,8-9,19H,1-2,6-7,10-15,17H2,(H,24,25,28).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile has a molecular weight of 379.51 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is sourced from PubChem (CID 16585482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).