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

C21H26ClN5O — CID 41457162

IUPAC(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESN#C[C@H]1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=NC12CCCCCC2
InChIInChI=1S/C21H26ClN5O/c22-16-6-5-7-17(14-16)26-10-12-27(13-11-26)20-24-19(28)18(15-23)21(25-20)8-3-1-2-4-9-21/h5-7,14,18H,1-4,8-13H2,(H,24,25,28)/t18-/m0/s1
InChIKeyUIFYGCDERRPJPN-SFHVURJKSA-N
MW399.93 g/mol
LogP3.18
Rot. Bonds1

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

(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (PubChem CID 41457162) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
PubChem CID41457162
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESN#C[C@H]1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=NC12CCCCCC2
InChIInChI=1S/C21H26ClN5O/c22-16-6-5-7-17(14-16)26-10-12-27(13-11-26)20-24-19(28)18(15-23)21(25-20)8-3-1-2-4-9-21/h5-7,14,18H,1-4,8-13H2,(H,24,25,28)/t18-/m0/s1
InChIKeyUIFYGCDERRPJPN-SFHVURJKSA-N
XLogP3.18
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457165
(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457161
(5R)-9-methyl-4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 29102806
(10S)-7-[4-(furan-2-carbonyl)piperazin-1-yl]-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 41473868
(10S)-7-(2,3-dihydroindol-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 41026737
(5R)-9-methyl-4-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 42571209
1-(3-chlorophenyl)azonane
CID 145391535
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 78994262
3-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133282877
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024535
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 10715343

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The IUPAC name of (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (CID 41457162) is (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.
What is the SMILES notation for (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The canonical SMILES for (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is N#C[C@H]1C(=O)NC(N2CCN(c3cccc(Cl)c3)CC2)=NC12CCCCCC2.
What is the InChIKey of (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The InChIKey is UIFYGCDERRPJPN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26ClN5O/c22-16-6-5-7-17(14-16)26-10-12-27(13-11-26)20-24-19(28)18(15-23)21(25-20)8-3-1-2-4-9-21/h5-7,14,18H,1-4,8-13H2,(H,24,25,28)/t18-/m0/s1.
What are the key properties of (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
(5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile has a molecular weight of 399.93 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is sourced from PubChem (CID 41457162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).