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

C20H25N3O4 — CID 138628867

IUPACethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3ccccc3)c(=O)c2O)CC1
InChIInChI=1S/C20H25N3O4/c1-2-27-20(26)22-12-10-21(11-13-22)15-17-8-9-23(19(25)18(17)24)14-16-6-4-3-5-7-16/h3-9,24H,2,10-15H2,1H3
InChIKeyAWPBQUBXYCLNLP-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.88
Rot. Bonds5

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

ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 138628867) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID138628867
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3ccccc3)c(=O)c2O)CC1
InChIInChI=1S/C20H25N3O4/c1-2-27-20(26)22-12-10-21(11-13-22)15-17-8-9-23(19(25)18(17)24)14-16-6-4-3-5-7-16/h3-9,24H,2,10-15H2,1H3
InChIKeyAWPBQUBXYCLNLP-UHFFFAOYSA-N
XLogP1.88
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate (CID 138628867) is ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccn(Cc3ccccc3)c(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is AWPBQUBXYCLNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-2-27-20(26)22-12-10-21(11-13-22)15-17-8-9-23(19(25)18(17)24)14-16-6-4-3-5-7-16/h3-9,24H,2,10-15H2,1H3.
What are the key properties of ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzyl-3-hydroxy-2-oxo-4-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 138628867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).