3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one

C15H22BrN3O2 — CID 136537049

IUPAC3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one
SMILESCC(C)C1CN(C)CCN1C(=O)Cc1cc[nH]c(=O)c1Br
InChIInChI=1S/C15H22BrN3O2/c1-10(2)12-9-18(3)6-7-19(12)13(20)8-11-4-5-17-15(21)14(11)16/h4-5,10,12H,6-9H2,1-3H3,(H,17,21)
InChIKeyIVQJADMGBQSQLJ-UHFFFAOYSA-N
MW356.26 g/mol
LogP1.48
Rot. Bonds3

About 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one

3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one (PubChem CID 136537049) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one
PubChem CID136537049
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one
SMILESCC(C)C1CN(C)CCN1C(=O)Cc1cc[nH]c(=O)c1Br
InChIInChI=1S/C15H22BrN3O2/c1-10(2)12-9-18(3)6-7-19(12)13(20)8-11-4-5-17-15(21)14(11)16/h4-5,10,12H,6-9H2,1-3H3,(H,17,21)
InChIKeyIVQJADMGBQSQLJ-UHFFFAOYSA-N
XLogP1.48
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one?
The IUPAC name of 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one (CID 136537049) is 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one?
The canonical SMILES for 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one is CC(C)C1CN(C)CCN1C(=O)Cc1cc[nH]c(=O)c1Br.
What is the InChIKey of 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one?
The InChIKey is IVQJADMGBQSQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-10(2)12-9-18(3)6-7-19(12)13(20)8-11-4-5-17-15(21)14(11)16/h4-5,10,12H,6-9H2,1-3H3,(H,17,21).
What are the key properties of 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one?
3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one has a molecular weight of 356.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(4-methyl-2-propan-2-ylpiperazin-1-yl)-2-oxoethyl]-1H-pyridin-2-one is sourced from PubChem (CID 136537049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).