4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H24ClN3O3 — CID 3239993

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O3/c23-16-2-1-3-17(13-16)24-8-10-25(11-9-24)18(27)6-7-26-21(28)19-14-4-5-15(12-14)20(19)22(26)29/h1-5,13-15,19-20H,6-12H2
InChIKeyMJPYLTDWDGPCEF-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.19
Rot. Bonds4

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3239993) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3239993
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O3/c23-16-2-1-3-17(13-16)24-8-10-25(11-9-24)18(27)6-7-26-21(28)19-14-4-5-15(12-14)20(19)22(26)29/h1-5,13-15,19-20H,6-12H2
InChIKeyMJPYLTDWDGPCEF-UHFFFAOYSA-N
XLogP2.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-N-[(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)methyl]acetamide
CID 3116643
2-{2-[4-(2,5-Dichloro-phenyl)-piperazin-1-yl]-ethyl}-2-aza-spiro[4.4]nonane-1,3-dione
CID 9909471
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-(3-chloro-4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2732286
2-{3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3242204
2-{3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3244234
2-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3244446
(S)-N-(1-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-2,5-dioxopyrrolidin-3-yl)cyclohexanecarboxamide
CID 11363178
N-[(3S)-1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2,5-dioxopyrrolidin-3-yl]cyclopentanecarboxamide
CID 11408562
(S)-N-(1-(4-(4-(3-chlorophenyl)piperazin-1-yl)butyl)-2,5-dioxopyrrolidin-3-yl)cyclohexanecarboxamide
CID 11442899
8-[3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl]-8-azaspiro[4.5]decane-7,9-dione
CID 12840736

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3239993) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MJPYLTDWDGPCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-16-2-1-3-17(13-16)24-8-10-25(11-9-24)18(27)6-7-26-21(28)19-14-4-5-15(12-14)20(19)22(26)29/h1-5,13-15,19-20H,6-12H2.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 413.91 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3239993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).