ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

C20H23Br2N3O4 — CID 118306915

IUPACethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3c(Br)cccc3Br)c(=O)c2O)CC1
InChIInChI=1S/C20H23Br2N3O4/c1-2-29-20(28)24-10-8-23(9-11-24)12-14-6-7-25(19(27)18(14)26)13-15-16(21)4-3-5-17(15)22/h3-7,26H,2,8-13H2,1H3
InChIKeyOLAGHJZNMDHUHQ-UHFFFAOYSA-N
MW529.23 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 118306915) has the molecular formula C20H23Br2N3O4 and a molecular weight of 529.23 g/mol. Its IUPAC name is ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID118306915
Molecular FormulaC20H23Br2N3O4
Molecular Weight529.23 g/mol
Exact Mass527.01
IUPAC Nameethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3c(Br)cccc3Br)c(=O)c2O)CC1
InChIInChI=1S/C20H23Br2N3O4/c1-2-29-20(28)24-10-8-23(9-11-24)12-14-6-7-25(19(27)18(14)26)13-15-16(21)4-3-5-17(15)22/h3-7,26H,2,8-13H2,1H3
InChIKeyOLAGHJZNMDHUHQ-UHFFFAOYSA-N
XLogP3.40
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306885
ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306948
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
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
4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
CID 118306860
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 103600819
1-[(3-chlorophenyl)methyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
CID 67193433
ethyl 4-[(8-hydroxyquinolin-7-yl)methyl]piperazine-1-carboxylate
CID 3464193

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 118306915) is ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccn(Cc3c(Br)cccc3Br)c(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is OLAGHJZNMDHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2N3O4/c1-2-29-20(28)24-10-8-23(9-11-24)12-14-6-7-25(19(27)18(14)26)13-15-16(21)4-3-5-17(15)22/h3-7,26H,2,8-13H2,1H3.
What are the key properties of ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 529.23 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118306915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).