1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione

C17H22N2O2 — CID 66394905

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)(C)C(=O)N1CC1Cc2ccccc21
InChIInChI=1S/C17H22N2O2/c1-4-14-15(20)18-17(2,3)16(21)19(14)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,14H,4,9-10H2,1-3H3,(H,18,20)
InChIKeyLMDKNOMQFLMTMG-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.84
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione (PubChem CID 66394905) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione
PubChem CID66394905
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C)(C)C(=O)N1CC1Cc2ccccc21
InChIInChI=1S/C17H22N2O2/c1-4-14-15(20)18-17(2,3)16(21)19(14)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,14H,4,9-10H2,1-3H3,(H,18,20)
InChIKeyLMDKNOMQFLMTMG-UHFFFAOYSA-N
XLogP1.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione (CID 66394905) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione is CCC1C(=O)NC(C)(C)C(=O)N1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is LMDKNOMQFLMTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-14-15(20)18-17(2,3)16(21)19(14)10-12-9-11-7-5-6-8-13(11)12/h5-8,12,14H,4,9-10H2,1-3H3,(H,18,20).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 286.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-ethyl-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 66394905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).