1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C17H22N2O2 — CID 66394517

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(CC2Cc3ccccc32)C1=O
InChIInChI=1S/C17H22N2O2/c1-10(2)15-16(20)18-11(3)17(21)19(15)9-13-8-12-6-4-5-7-14(12)13/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,18,20)
InChIKeySXIVISOJHWBSFR-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.70
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 66394517) 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)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID66394517
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC1NC(=O)C(C(C)C)N(CC2Cc3ccccc32)C1=O
InChIInChI=1S/C17H22N2O2/c1-10(2)15-16(20)18-11(3)17(21)19(15)9-13-8-12-6-4-5-7-14(12)13/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,18,20)
InChIKeySXIVISOJHWBSFR-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 66394517) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is CC1NC(=O)C(C(C)C)N(CC2Cc3ccccc32)C1=O.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is SXIVISOJHWBSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-10(2)15-16(20)18-11(3)17(21)19(15)9-13-8-12-6-4-5-7-14(12)13/h4-7,10-11,13,15H,8-9H2,1-3H3,(H,18,20).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 286.38 g/mol, XLogP of 1.70, 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)-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 66394517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).