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

C22H29N5O2 — CID 41457161

IUPAC(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESCOc1ccc(N2CCN(C3=NC4(CCCCCC4)[C@H](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)/t19-/m1/s1
InChIKeyLQNKOXUQAPPSST-LJQANCHMSA-N
MW395.51 g/mol
LogP2.54
Rot. Bonds2

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

(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (PubChem CID 41457161) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile.

Molecular Properties

Compound Name(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
PubChem CID41457161
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
SMILESCOc1ccc(N2CCN(C3=NC4(CCCCCC4)[C@H](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)/t19-/m1/s1
InChIKeyLQNKOXUQAPPSST-LJQANCHMSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 16585486
(5S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457160
(5R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile
CID 41457165
(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 2039929
9-methyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 17229261
(10S)-7-(2,3-dihydroindol-1-yl)-9-oxo-6,8-diazaspiro[4.5]dec-6-ene-10-carbonitrile
CID 41026737
1-(4-methoxyphenyl)piperidine
CID 10130315
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 20861483
ethyl (4S,5S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40921415
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The IUPAC name of (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile (CID 41457161) is (5R)-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 (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The canonical SMILES for (5R)-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@H](C#N)C(=O)N3)CC2)cc1.
What is the InChIKey of (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
The InChIKey is LQNKOXUQAPPSST-LJQANCHMSA-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)/t19-/m1/s1.
What are the key properties of (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile?
(5R)-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 (5R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxo-1,3-diazaspiro[5.6]dodec-1-ene-5-carbonitrile is sourced from PubChem (CID 41457161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).