4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid

C18H20BrN3O4 — CID 118306860

IUPAC4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccn(Cc3cccc(Br)c3)c(=O)c2O)CC1
InChIInChI=1S/C18H20BrN3O4/c19-15-3-1-2-13(10-15)11-22-5-4-14(16(23)17(22)24)12-20-6-8-21(9-7-20)18(25)26/h1-5,10,23H,6-9,11-12H2,(H,25,26)
InChIKeyDDXNOIDHERZQQE-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.16
Rot. Bonds4

About 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid

4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid (PubChem CID 118306860) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
PubChem CID118306860
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccn(Cc3cccc(Br)c3)c(=O)c2O)CC1
InChIInChI=1S/C18H20BrN3O4/c19-15-3-1-2-13(10-15)11-22-5-4-14(16(23)17(22)24)12-20-6-8-21(9-7-20)18(25)26/h1-5,10,23H,6-9,11-12H2,(H,25,26)
InChIKeyDDXNOIDHERZQQE-UHFFFAOYSA-N
XLogP2.16
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306861
methyl 4-[[3-hydroxy-1-[(3-iodophenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306931
1-[(3-chlorophenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
CID 67193433
ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306885
ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306915
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
4-amino-1-[(2E,4E)-5-amino-5-[4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazin-1-yl]penta-2,4-dien-2-yl]pyrimidin-2-one
CID 138628377
3-hydroxy-1-(2-phenylethyl)-4-(thiomorpholin-4-ylmethyl)pyridin-2-one
CID 163673337
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 60614765
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid (CID 118306860) is 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccn(Cc3cccc(Br)c3)c(=O)c2O)CC1.
What is the InChIKey of 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is DDXNOIDHERZQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4/c19-15-3-1-2-13(10-15)11-22-5-4-14(16(23)17(22)24)12-20-6-8-21(9-7-20)18(25)26/h1-5,10,23H,6-9,11-12H2,(H,25,26).
What are the key properties of 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118306860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).