4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C25H31N3O3 — CID 46503184

IUPAC4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(C)c(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(CC5)C4C3=O)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-16-3-4-17(2)20(15-16)26-11-13-27(14-12-26)21(29)9-10-28-24(30)22-18-5-6-19(8-7-18)23(22)25(28)31/h3-6,15,18-19,22-23H,7-14H2,1-2H3
InChIKeyCOMVZMZYMXAJJL-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.54
Rot. Bonds4

About 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 46503184) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID46503184
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(C)c(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(CC5)C4C3=O)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-16-3-4-17(2)20(15-16)26-11-13-27(14-12-26)21(29)9-10-28-24(30)22-18-5-6-19(8-7-18)23(22)25(28)31/h3-6,15,18-19,22-23H,7-14H2,1-2H3
InChIKeyCOMVZMZYMXAJJL-UHFFFAOYSA-N
XLogP2.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.54
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

(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304523
4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 53276792
(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98521237
(1R,2R,6S,7R)-4-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177234
(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
(1R,2S,6S,7R)-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177219
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381
2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4875402
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-phenylethanone
CID 113075441
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121438005
6-(4-bromophenyl)-2-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]pyridazin-3-one
CID 71825200

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 46503184) is 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc(C)c(N2CCN(C(=O)CCN3C(=O)C4C5C=CC(CC5)C4C3=O)CC2)c1.
What is the InChIKey of 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is COMVZMZYMXAJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16-3-4-17(2)20(15-16)26-11-13-27(14-12-26)21(29)9-10-28-24(30)22-18-5-6-19(8-7-18)23(22)25(28)31/h3-6,15,18-19,22-23H,7-14H2,1-2H3.
What are the key properties of 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 421.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 46503184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).