(3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione

C13H17N3O2 — CID 155955747

IUPAC(3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)C(c2cccnc2)NC1=O
InChIInChI=1S/C13H17N3O2/c1-8(2)6-10-12(17)16-11(13(18)15-10)9-4-3-5-14-7-9/h3-5,7-8,10-11H,6H2,1-2H3,(H,15,18)(H,16,17)/t10-,11?/m0/s1
InChIKeyWCZQKWDLMNAUAP-VUWPPUDQSA-N
MW247.30 g/mol
LogP0.78
Rot. Bonds3

About (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione

(3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione (PubChem CID 155955747) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione
PubChem CID155955747
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione
SMILESCC(C)C[C@@H]1NC(=O)C(c2cccnc2)NC1=O
InChIInChI=1S/C13H17N3O2/c1-8(2)6-10-12(17)16-11(13(18)15-10)9-4-3-5-14-7-9/h3-5,7-8,10-11H,6H2,1-2H3,(H,15,18)(H,16,17)/t10-,11?/m0/s1
InChIKeyWCZQKWDLMNAUAP-VUWPPUDQSA-N
XLogP0.78
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione?
The IUPAC name of (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione (CID 155955747) is (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione?
The canonical SMILES for (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione is CC(C)C[C@@H]1NC(=O)C(c2cccnc2)NC1=O.
What is the InChIKey of (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione?
The InChIKey is WCZQKWDLMNAUAP-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(2)6-10-12(17)16-11(13(18)15-10)9-4-3-5-14-7-9/h3-5,7-8,10-11H,6H2,1-2H3,(H,15,18)(H,16,17)/t10-,11?/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione?
(3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione has a molecular weight of 247.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-6-pyridin-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 155955747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).