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

C20H24BrN3O4 — CID 118306885

IUPACethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3ccc(Br)cc3)c(=O)c2O)CC1
InChIInChI=1S/C20H24BrN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)14-16-7-8-24(19(26)18(16)25)13-15-3-5-17(21)6-4-15/h3-8,25H,2,9-14H2,1H3
InChIKeyNJRSVMSVUZGUEJ-UHFFFAOYSA-N
MW450.33 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 118306885) has the molecular formula C20H24BrN3O4 and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID118306885
Molecular FormulaC20H24BrN3O4
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Nameethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3ccc(Br)cc3)c(=O)c2O)CC1
InChIInChI=1S/C20H24BrN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)14-16-7-8-24(19(26)18(16)25)13-15-3-5-17(21)6-4-15/h3-8,25H,2,9-14H2,1H3
InChIKeyNJRSVMSVUZGUEJ-UHFFFAOYSA-N
XLogP2.64
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 118306885) is ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccn(Cc3ccc(Br)cc3)c(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is NJRSVMSVUZGUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)14-16-7-8-24(19(26)18(16)25)13-15-3-5-17(21)6-4-15/h3-8,25H,2,9-14H2,1H3.
What are the key properties of ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 450.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118306885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).