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

C18H20ClN3O4 — CID 159034296

IUPAC[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccn(Cc2ccccc2Cl)c(=O)c1O)N1CCNCC1
InChIInChI=1S/C18H20ClN3O4/c19-15-4-2-1-3-13(15)11-22-8-5-14(16(23)17(22)24)12-26-18(25)21-9-6-20-7-10-21/h1-5,8,20,23H,6-7,9-12H2
InChIKeyJVGMMHJIDMYLII-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.80
Rot. Bonds4

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

[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate (PubChem CID 159034296) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate
PubChem CID159034296
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate
SMILESO=C(OCc1ccn(Cc2ccccc2Cl)c(=O)c1O)N1CCNCC1
InChIInChI=1S/C18H20ClN3O4/c19-15-4-2-1-3-13(15)11-22-8-5-14(16(23)17(22)24)12-26-18(25)21-9-6-20-7-10-21/h1-5,8,20,23H,6-7,9-12H2
InChIKeyJVGMMHJIDMYLII-UHFFFAOYSA-N
XLogP1.80
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(2-chlorophenyl)methyl]-3-hydroxy-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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate (CID 159034296) is [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate is O=C(OCc1ccn(Cc2ccccc2Cl)c(=O)c1O)N1CCNCC1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate?
The InChIKey is JVGMMHJIDMYLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-15-4-2-1-3-13(15)11-22-8-5-14(16(23)17(22)24)12-26-18(25)21-9-6-20-7-10-21/h1-5,8,20,23H,6-7,9-12H2.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate?
[1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 159034296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).