3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one

C17H25BrN4O — CID 171700803

IUPAC3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(N2CCN(Cc3cncc(Br)c3)CC2)C1=O
InChIInChI=1S/C17H25BrN4O/c1-13(2)22-4-3-16(17(22)23)21-7-5-20(6-8-21)12-14-9-15(18)11-19-10-14/h9-11,13,16H,3-8,12H2,1-2H3
InChIKeyIUNGEGZKUOCICM-UHFFFAOYSA-N
MW381.32 g/mol
LogP1.97
Rot. Bonds4

About 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one

3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 171700803) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID171700803
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC Name3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CCC(N2CCN(Cc3cncc(Br)c3)CC2)C1=O
InChIInChI=1S/C17H25BrN4O/c1-13(2)22-4-3-16(17(22)23)21-7-5-20(6-8-21)12-14-9-15(18)11-19-10-14/h9-11,13,16H,3-8,12H2,1-2H3
InChIKeyIUNGEGZKUOCICM-UHFFFAOYSA-N
XLogP1.97
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one with MolForge

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Related Compounds

(3S)-3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97319550
3-bromo-5-[(4-tert-butylpiperidin-1-yl)methyl]pyridine
CID 115630376
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
1-(2-bromoethyl)-4-[(5-bromo-3-pyridinyl)methyl]piperazine
CID 104811250
N-[[1-[(5-bromo-3-pyridinyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-1-amine
CID 104798210
1-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 115609180
3-bromo-5-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
CID 114682308
3-bromo-5-[(3-methoxyazetidin-1-yl)methyl]pyridine
CID 130159726
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
CID 113456029
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130770082
3-bromo-5-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 115593313

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 171700803) is 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CCC(N2CCN(Cc3cncc(Br)c3)CC2)C1=O.
What is the InChIKey of 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is IUNGEGZKUOCICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O/c1-13(2)22-4-3-16(17(22)23)21-7-5-20(6-8-21)12-14-9-15(18)11-19-10-14/h9-11,13,16H,3-8,12H2,1-2H3.
What are the key properties of 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 381.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 171700803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).