4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H24ClN3O3 — CID 3244234

IUPAC4-[3-[4-(2-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(c2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClN3O3/c23-16-3-1-2-4-17(16)24-9-11-25(12-10-24)18(27)7-8-26-21(28)19-14-5-6-15(13-14)20(19)22(26)29/h1-6,14-15,19-20H,7-13H2
InChIKeyQMTGJEPACBJRHG-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.19
Rot. Bonds4

About 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3244234) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-[3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3244234
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name4-[3-[4-(2-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(c2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClN3O3/c23-16-3-1-2-4-17(16)24-9-11-25(12-10-24)18(27)7-8-26-21(28)19-14-5-6-15(13-14)20(19)22(26)29/h1-6,14-15,19-20H,7-13H2
InChIKeyQMTGJEPACBJRHG-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3244234) is 4-[3-[4-(2-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-(2-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-(2-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(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QMTGJEPACBJRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-16-3-1-2-4-17(16)24-9-11-25(12-10-24)18(27)7-8-26-21(28)19-14-5-6-15(13-14)20(19)22(26)29/h1-6,14-15,19-20H,7-13H2.
What are the key properties of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[3-[4-(2-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-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3244234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).