1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione

C26H36N2O3 — CID 3401053

IUPAC1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione
SMILESCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIInChI=1S/C26H36N2O3/c1-31-23-15-13-21(14-16-23)25-26(30)28(22-11-7-2-3-8-12-22)19-24(29)27(25)18-17-20-9-5-4-6-10-20/h9,13-16,22,25H,2-8,10-12,17-19H2,1H3
InChIKeyVEHINXGVZKTLOS-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.02
Rot. Bonds6

About 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione

1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione (PubChem CID 3401053) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione
PubChem CID3401053
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione
SMILESCOc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIInChI=1S/C26H36N2O3/c1-31-23-15-13-21(14-16-23)25-26(30)28(22-11-7-2-3-8-12-22)19-24(29)27(25)18-17-20-9-5-4-6-10-20/h9,13-16,22,25H,2-8,10-12,17-19H2,1H3
InChIKeyVEHINXGVZKTLOS-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione?
The IUPAC name of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione (CID 3401053) is 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione?
The canonical SMILES for 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione is COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1.
What is the InChIKey of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione?
The InChIKey is VEHINXGVZKTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-31-23-15-13-21(14-16-23)25-26(30)28(22-11-7-2-3-8-12-22)19-24(29)27(25)18-17-20-9-5-4-6-10-20/h9,13-16,22,25H,2-8,10-12,17-19H2,1H3.
What are the key properties of 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione?
1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione has a molecular weight of 424.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione is sourced from PubChem (CID 3401053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).