4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione

C12H16N4O2 — CID 83126993

IUPAC4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)N)nc1
InChIInChI=1S/C12H16N4O2/c1-7(13)10-4-3-9(5-14-10)16-6-11(17)15-12(18)8(16)2/h3-5,7-8H,6,13H2,1-2H3,(H,15,17,18)/t7-,8?/m1/s1
InChIKeyXEOVZBYCYKVWHZ-GVHYBUMESA-N
MW248.29 g/mol
LogP-0.05
Rot. Bonds2

About 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione

4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione (PubChem CID 83126993) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione
PubChem CID83126993
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)N)nc1
InChIInChI=1S/C12H16N4O2/c1-7(13)10-4-3-9(5-14-10)16-6-11(17)15-12(18)8(16)2/h3-5,7-8H,6,13H2,1-2H3,(H,15,17,18)/t7-,8?/m1/s1
InChIKeyXEOVZBYCYKVWHZ-GVHYBUMESA-N
XLogP-0.05
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione (CID 83126993) is 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1ccc([C@@H](C)N)nc1.
What is the InChIKey of 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione?
The InChIKey is XEOVZBYCYKVWHZ-GVHYBUMESA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(13)10-4-3-9(5-14-10)16-6-11(17)15-12(18)8(16)2/h3-5,7-8H,6,13H2,1-2H3,(H,15,17,18)/t7-,8?/m1/s1.
What are the key properties of 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione?
4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 83126993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).