6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione

C13H17N3O2 — CID 64879861

IUPAC6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
SMILESCCCC1C(=O)NCC(=O)N1Cc1ccncc1
InChIInChI=1S/C13H17N3O2/c1-2-3-11-13(18)15-8-12(17)16(11)9-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,15,18)
InChIKeyVNORUMNBKSHBHE-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.71
Rot. Bonds4

About 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione

6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione (PubChem CID 64879861) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
PubChem CID64879861
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione
SMILESCCCC1C(=O)NCC(=O)N1Cc1ccncc1
InChIInChI=1S/C13H17N3O2/c1-2-3-11-13(18)15-8-12(17)16(11)9-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,15,18)
InChIKeyVNORUMNBKSHBHE-UHFFFAOYSA-N
XLogP0.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione (CID 64879861) is 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione is CCCC1C(=O)NCC(=O)N1Cc1ccncc1.
What is the InChIKey of 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
The InChIKey is VNORUMNBKSHBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-11-13(18)15-8-12(17)16(11)9-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3,(H,15,18).
What are the key properties of 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione?
6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione has a molecular weight of 247.30 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-1-(pyridin-4-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 64879861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).