(3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one

C14H19N3O3 — CID 164630136

IUPAC(3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one
SMILESCC(C)[C@H]1C(=O)N(C)CCN1C(=O)c1cccc(=O)[nH]1
InChIInChI=1S/C14H19N3O3/c1-9(2)12-14(20)16(3)7-8-17(12)13(19)10-5-4-6-11(18)15-10/h4-6,9,12H,7-8H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyIMMBTXBZLHJLOP-LBPRGKRZSA-N
MW277.32 g/mol
LogP0.31
Rot. Bonds2

About (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one

(3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one (PubChem CID 164630136) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one
PubChem CID164630136
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one
SMILESCC(C)[C@H]1C(=O)N(C)CCN1C(=O)c1cccc(=O)[nH]1
InChIInChI=1S/C14H19N3O3/c1-9(2)12-14(20)16(3)7-8-17(12)13(19)10-5-4-6-11(18)15-10/h4-6,9,12H,7-8H2,1-3H3,(H,15,18)/t12-/m0/s1
InChIKeyIMMBTXBZLHJLOP-LBPRGKRZSA-N
XLogP0.31
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one?
The IUPAC name of (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one (CID 164630136) is (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one is CC(C)[C@H]1C(=O)N(C)CCN1C(=O)c1cccc(=O)[nH]1.
What is the InChIKey of (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one?
The InChIKey is IMMBTXBZLHJLOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)12-14(20)16(3)7-8-17(12)13(19)10-5-4-6-11(18)15-10/h4-6,9,12H,7-8H2,1-3H3,(H,15,18)/t12-/m0/s1.
What are the key properties of (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one?
(3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one has a molecular weight of 277.32 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-4-(6-oxo-1H-pyridine-2-carbonyl)-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 164630136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).