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

C23H23N3O5 — CID 3240992

IUPAC4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C23H23N3O5/c27-17(13-26-22(30)20-15-6-7-16(10-15)21(20)23(26)31)24-11-18(28)25(19(29)12-24)9-8-14-4-2-1-3-5-14/h1-7,15-16,20-21H,8-13H2
InChIKeyVBUYEURFMCTYHV-UHFFFAOYSA-N
MW421.45 g/mol
LogP0.23
Rot. Bonds5

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

4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3240992) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3240992
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C23H23N3O5/c27-17(13-26-22(30)20-15-6-7-16(10-15)21(20)23(26)31)24-11-18(28)25(19(29)12-24)9-8-14-4-2-1-3-5-14/h1-7,15-16,20-21H,8-13H2
InChIKeyVBUYEURFMCTYHV-UHFFFAOYSA-N
XLogP0.23
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3240992) is 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VBUYEURFMCTYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-17(13-26-22(30)20-15-6-7-16(10-15)21(20)23(26)31)24-11-18(28)25(19(29)12-24)9-8-14-4-2-1-3-5-14/h1-7,15-16,20-21H,8-13H2.
What are the key properties of 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 421.45 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3240992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).