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

C22H29N5O2 — CID 16585486

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESCOc1ccc(N2CCN(C3=NC4(CCCCCC4)C(C#N)C(=O)N3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-29-18-8-6-17(7-9-18)26-12-14-27(15-13-26)21-24-20(28)19(16-23)22(25-21)10-4-2-3-5-11-22/h6-9,19H,2-5,10-15H2,1H3,(H,24,25,28)
InChIKeyLQNKOXUQAPPSST-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.54
Rot. Bonds2

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

2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (PubChem CID 16585486) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
PubChem CID16585486
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESCOc1ccc(N2CCN(C3=NC4(CCCCCC4)C(C#N)C(=O)N3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-29-18-8-6-17(7-9-18)26-12-14-27(15-13-26)21-24-20(28)19(16-23)22(25-21)10-4-2-3-5-11-22/h6-9,19H,2-5,10-15H2,1H3,(H,24,25,28)
InChIKeyLQNKOXUQAPPSST-UHFFFAOYSA-N
XLogP2.54
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (CID 16585486) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is COc1ccc(N2CCN(C3=NC4(CCCCCC4)C(C#N)C(=O)N3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The InChIKey is LQNKOXUQAPPSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-18-8-6-17(7-9-18)26-12-14-27(15-13-26)21-24-20(28)19(16-23)22(25-21)10-4-2-3-5-11-22/h6-9,19H,2-5,10-15H2,1H3,(H,24,25,28).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is sourced from PubChem (CID 16585486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).