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

C22H28ClN3O4 — CID 52912218

IUPACtert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)15-17-8-9-26(20(28)19(17)27)14-16-4-6-18(23)7-5-16/h4-9,27H,10-15H2,1-3H3
InChIKeyUPJZLOCUUOIMNC-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.31
Rot. Bonds4

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

tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 52912218) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID52912218
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Nametert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1
InChIInChI=1S/C22H28ClN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)15-17-8-9-26(20(28)19(17)27)14-16-4-6-18(23)7-5-16/h4-9,27H,10-15H2,1-3H3
InChIKeyUPJZLOCUUOIMNC-UHFFFAOYSA-N
XLogP3.31
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 52912218) is tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccc(Cl)cc3)c(=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is UPJZLOCUUOIMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)15-17-8-9-26(20(28)19(17)27)14-16-4-6-18(23)7-5-16/h4-9,27H,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 52912218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).