4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H27N3O3 — CID 3244446

IUPAC4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3/c27-19(25-13-11-24(12-14-25)18-5-2-1-3-6-18)7-4-10-26-22(28)20-16-8-9-17(15-16)21(20)23(26)29/h1-3,5-6,8-9,16-17,20-21H,4,7,10-15H2
InChIKeyXREYINAEXCJZKC-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.92
Rot. Bonds5

About 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3244446) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3244446
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3/c27-19(25-13-11-24(12-14-25)18-5-2-1-3-6-18)7-4-10-26-22(28)20-16-8-9-17(15-16)21(20)23(26)29/h1-3,5-6,8-9,16-17,20-21H,4,7,10-15H2
InChIKeyXREYINAEXCJZKC-UHFFFAOYSA-N
XLogP1.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.92
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-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3244446) is 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XREYINAEXCJZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-19(25-13-11-24(12-14-25)18-5-2-1-3-6-18)7-4-10-26-22(28)20-16-8-9-17(15-16)21(20)23(26)29/h1-3,5-6,8-9,16-17,20-21H,4,7,10-15H2.
What are the key properties of 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 393.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3244446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).