2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one

C22H28ClN3O4 — CID 139562382

IUPAC2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C22H28ClN3O4/c23-18-3-1-17(2-4-18)14-24-5-7-25(8-6-24)16-21-22(28)20(27)13-19(30-21)15-26-9-11-29-12-10-26/h1-4,13,28H,5-12,14-16H2
InChIKeyLTMWXQYBNSDHIF-UHFFFAOYSA-N
MW433.94 g/mol
LogP2.15
Rot. Bonds6

About 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one (PubChem CID 139562382) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
PubChem CID139562382
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C22H28ClN3O4/c23-18-3-1-17(2-4-18)14-24-5-7-25(8-6-24)16-21-22(28)20(27)13-19(30-21)15-26-9-11-29-12-10-26/h1-4,13,28H,5-12,14-16H2
InChIKeyLTMWXQYBNSDHIF-UHFFFAOYSA-N
XLogP2.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one (CID 139562382) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one is O=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The InChIKey is LTMWXQYBNSDHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c23-18-3-1-17(2-4-18)14-24-5-7-25(8-6-24)16-21-22(28)20(27)13-19(30-21)15-26-9-11-29-12-10-26/h1-4,13,28H,5-12,14-16H2.
What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one has a molecular weight of 433.94 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one is sourced from PubChem (CID 139562382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).