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

C22H28ClN3O4 — CID 54739380

IUPACethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-4-26-15(3)14-18(27)19(21(26)28)20(16-6-8-17(23)9-7-16)24-10-12-25(13-11-24)22(29)30-5-2/h6-9,14,20,27H,4-5,10-13H2,1-3H3/t20-/m0/s1
InChIKeyFLCYEYVYZGAFJO-FQEVSTJZSA-N
MW433.94 g/mol
LogP3.40
Rot. Bonds5

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

ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 54739380) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID54739380
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Nameethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(CC)c2=O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-4-26-15(3)14-18(27)19(21(26)28)20(16-6-8-17(23)9-7-16)24-10-12-25(13-11-24)22(29)30-5-2/h6-9,14,20,27H,4-5,10-13H2,1-3H3/t20-/m0/s1
InChIKeyFLCYEYVYZGAFJO-FQEVSTJZSA-N
XLogP3.40
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-[(R)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739375
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
3-[(S)-(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739382
1-ethyl-3-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729065
1-ethyl-4-hydroxy-6-methyl-3-[(R)-(4-methylphenyl)-piperidin-1-ylmethyl]pyridin-2-one
CID 93478801
ethyl 4-[[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 54692758
ethyl 4-[(S)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 54739504
ethyl 4-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 54692673
1-ethyl-3-[[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-4-hydroxy-6-methylpyridin-2-one
CID 54729093
3-[(R)-(3-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
CID 54739367
1-ethyl-4-hydroxy-6-methyl-3-[(R)-(4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]pyridin-2-one
CID 54720775
ethyl 4-[(S)-[1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-(3-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 54739748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate (CID 54739380) is ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(CC)c2=O)CC1.
What is the InChIKey of ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is FLCYEYVYZGAFJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-4-26-15(3)14-18(27)19(21(26)28)20(16-6-8-17(23)9-7-16)24-10-12-25(13-11-24)22(29)30-5-2/h6-9,14,20,27H,4-5,10-13H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 433.94 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-[(S)-(4-chlorophenyl)-(1-ethyl-4-hydroxy-6-methyl-2-oxo-3-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 54739380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).