4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C25H32ClN3O4 — CID 44565457

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIInChI=1S/C25H32ClN3O4/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)33-12-4-7-27-8-10-28(11-9-27)18-6-3-5-17(26)13-18/h3,5-6,13,16,20-22H,4,7-12,14-15H2,1-2H3
InChIKeyWDWXQJUJLWRBDX-UHFFFAOYSA-N
MW474.00 g/mol
LogP3.02
Rot. Bonds6

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565457) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565457
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIInChI=1S/C25H32ClN3O4/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)33-12-4-7-27-8-10-28(11-9-27)18-6-3-5-17(26)13-18/h3,5-6,13,16,20-22H,4,7-12,14-15H2,1-2H3
InChIKeyWDWXQJUJLWRBDX-UHFFFAOYSA-N
XLogP3.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1,11-Dimethyl-4-[4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565403
4-[4-[4-(4-Fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565404
1,11-Dimethyl-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565420
1,11-Dimethyl-4-[3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565455
4-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 44565456
2-{3-[4-(3-Chlorophenyl)-1-piperazinyl]-3-oxopropyl}-3A,4,7,7A-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 16000540
(1R,7R)-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 25198066
(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 25198219
(1R,7R)-4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 25198358
(1R,7R)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 25198644

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565457) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is WDWXQJUJLWRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-16-14-25(2)15-19(30)20(16)21-22(25)24(32)29(23(21)31)33-12-4-7-27-8-10-28(11-9-27)18-6-3-5-17(26)13-18/h3,5-6,13,16,20-22H,4,7-12,14-15H2,1-2H3.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 474.00 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).