4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C25H30ClN3O2 — CID 14086464

IUPAC4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H30ClN3O2/c26-16-4-3-5-17(14-16)28-12-10-27(11-13-28)8-1-2-9-29-24(30)22-18-6-7-19(21-15-20(18)21)23(22)25(29)31/h3-7,14,18-23H,1-2,8-13,15H2
InChIKeySAHCFCFOKRFDAF-UHFFFAOYSA-N
MW439.99 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 14086464) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID14086464
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H30ClN3O2/c26-16-4-3-5-17(14-16)28-12-10-27(11-13-28)8-1-2-9-29-24(30)22-18-6-7-19(21-15-20(18)21)23(22)25(29)31/h3-7,14,18-23H,1-2,8-13,15H2
InChIKeySAHCFCFOKRFDAF-UHFFFAOYSA-N
XLogP3.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-Chlorophenyl)-4-[(2-phenylcyclopropyl)carbonyl]piperazine
CID 3243442
4-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
4-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 14086491
2-[4-[4-(3-Chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 16085364
2-(3-chlorophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 561782
N-[2-{4-(3-Chlorophenyl)-piperazin-1-yl}-ethyl]-3-cyclohexyl-pyrrolidine-2,5-dione
CID 25269976
1-(cyclohexylcarbonyl)-N-{4-[4-(3-chlorophenyl)piperazin-1-yl]butyl}-L-prolinamide
CID 44431018
2-(2-bicyclo[2.2.1]heptanyl)-1-[(2R)-2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidin-1-yl]ethanone
CID 44431019
1-(adamantylcarbonyl)-N-{4-[4-(3-chlorophenyl)piperazin-1-yl]butyl}-L-prolinamide
CID 44431021
2-(2-(4-(3-Chlorophenyl)piperazin-1-yl)ethyl)-2-azaspiro[4.5]decane-1,3-dione
CID 44582335
4-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione;hydrochloride
CID 49860213
(1S,2R,6S,7R)-4-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 156010319

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 14086464) is 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is SAHCFCFOKRFDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c26-16-4-3-5-17(14-16)28-12-10-27(11-13-28)8-1-2-9-29-24(30)22-18-6-7-19(21-15-20(18)21)23(22)25(29)31/h3-7,14,18-23H,1-2,8-13,15H2.
What are the key properties of 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 439.99 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 14086464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).