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

C20H25N3O4 — CID 118306861

IUPACmethyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccn(Cc3cccc(C)c3)c(=O)c2O)CC1
InChIInChI=1S/C20H25N3O4/c1-15-4-3-5-16(12-15)13-23-7-6-17(18(24)19(23)25)14-21-8-10-22(11-9-21)20(26)27-2/h3-7,12,24H,8-11,13-14H2,1-2H3
InChIKeyPCABQODOIVFOEV-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.79
Rot. Bonds4

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

methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 118306861) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID118306861
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccn(Cc3cccc(C)c3)c(=O)c2O)CC1
InChIInChI=1S/C20H25N3O4/c1-15-4-3-5-16(12-15)13-23-7-6-17(18(24)19(23)25)14-21-8-10-22(11-9-21)20(26)27-2/h3-7,12,24H,8-11,13-14H2,1-2H3
InChIKeyPCABQODOIVFOEV-UHFFFAOYSA-N
XLogP1.79
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 118306861) is methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccn(Cc3cccc(C)c3)c(=O)c2O)CC1.
What is the InChIKey of methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is PCABQODOIVFOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-15-4-3-5-16(12-15)13-23-7-6-17(18(24)19(23)25)14-21-8-10-22(11-9-21)20(26)27-2/h3-7,12,24H,8-11,13-14H2,1-2H3.
What are the key properties of methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118306861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).