5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one

C15H18BrN3O2 — CID 86862044

IUPAC5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one
SMILESC#CCN1CCN(C(=O)CCn2cc(Br)ccc2=O)CC1
InChIInChI=1S/C15H18BrN3O2/c1-2-6-17-8-10-18(11-9-17)15(21)5-7-19-12-13(16)3-4-14(19)20/h1,3-4,12H,5-11H2
InChIKeyIAIZJGRWOMRZGF-UHFFFAOYSA-N
MW352.23 g/mol
LogP0.78
Rot. Bonds4

About 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one

5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one (PubChem CID 86862044) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one
PubChem CID86862044
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one
SMILESC#CCN1CCN(C(=O)CCn2cc(Br)ccc2=O)CC1
InChIInChI=1S/C15H18BrN3O2/c1-2-6-17-8-10-18(11-9-17)15(21)5-7-19-12-13(16)3-4-14(19)20/h1,3-4,12H,5-11H2
InChIKeyIAIZJGRWOMRZGF-UHFFFAOYSA-N
XLogP0.78
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(3-oxo-3-piperazin-1-ylpropyl)pyridin-2-one
CID 39147647
N-(2-aminoethyl)-3-(5-bromo-2-oxo-1-pyridinyl)propanamide
CID 82031748
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226
2-hydroxy-1-(4-prop-2-ynylpiperazin-1-yl)ethanone
CID 130608896
3-(5-bromo-2-oxo-1-pyridinyl)propanethioamide
CID 82151145
5-fluoro-1-(3-oxo-3-piperazin-1-ylpropyl)pyridin-2-one
CID 82147365
3-(5-bromo-2-oxo-1-pyridinyl)-N-(thiophen-2-ylmethyl)propanamide
CID 86822713
3-(5-bromo-2-oxo-1-pyridinyl)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 60559680
5-bromo-1-[3-(1,3-dimethyl-5,6-dihydropyrazolo[5,4-b][1,4]oxazin-4-yl)-3-oxopropyl]pyridin-2-one
CID 127749445
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-oxo-1-pyridinyl)propanamide
CID 78830186
1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030591
4-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55637875

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one (CID 86862044) is 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one is C#CCN1CCN(C(=O)CCn2cc(Br)ccc2=O)CC1.
What is the InChIKey of 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one?
The InChIKey is IAIZJGRWOMRZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-6-17-8-10-18(11-9-17)15(21)5-7-19-12-13(16)3-4-14(19)20/h1,3-4,12H,5-11H2.
What are the key properties of 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one?
5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one has a molecular weight of 352.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-oxo-3-(4-prop-2-ynylpiperazin-1-yl)propyl]pyridin-2-one is sourced from PubChem (CID 86862044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).