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

C21H27N3O5 — CID 118306948

IUPACethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3ccc(OC)cc3)c(=O)c2O)CC1
InChIInChI=1S/C21H27N3O5/c1-3-29-21(27)23-12-10-22(11-13-23)15-17-8-9-24(20(26)19(17)25)14-16-4-6-18(28-2)7-5-16/h4-9,25H,3,10-15H2,1-2H3
InChIKeyIOQOKRYINVOIDF-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.88
Rot. Bonds6

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

ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 118306948) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID118306948
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(Cc3ccc(OC)cc3)c(=O)c2O)CC1
InChIInChI=1S/C21H27N3O5/c1-3-29-21(27)23-12-10-22(11-13-23)15-17-8-9-24(20(26)19(17)25)14-16-4-6-18(28-2)7-5-16/h4-9,25H,3,10-15H2,1-2H3
InChIKeyIOQOKRYINVOIDF-UHFFFAOYSA-N
XLogP1.88
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[1-[(4-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306885
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
ethyl 4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 91767325
ethyl 4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazine-1-carboxylate
CID 91776475
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
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
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
4-[[1-[(3-bromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
CID 118306860
4-[(4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 3043164

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 118306948) is ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccn(Cc3ccc(OC)cc3)c(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is IOQOKRYINVOIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-3-29-21(27)23-12-10-22(11-13-23)15-17-8-9-24(20(26)19(17)25)14-16-4-6-18(28-2)7-5-16/h4-9,25H,3,10-15H2,1-2H3.
What are the key properties of ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118306948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).