(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione

C25H30N2O5 — CID 70692394

IUPAC(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)/C(=C/c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H30N2O5/c1-18(2)14-22-24(28)27(32-17-30-3)25(29)23(15-19-10-12-21(31-4)13-11-19)26(22)16-20-8-6-5-7-9-20/h5-13,15,18,22H,14,16-17H2,1-4H3/b23-15-/t22-/m0/s1
InChIKeyQNDLTKQARXOUGT-PZLPMSIKSA-N
MW438.52 g/mol
LogP3.86
Rot. Bonds9

About (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione

(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 70692394) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID70692394
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)/C(=C/c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H30N2O5/c1-18(2)14-22-24(28)27(32-17-30-3)25(29)23(15-19-10-12-21(31-4)13-11-19)26(22)16-20-8-6-5-7-9-20/h5-13,15,18,22H,14,16-17H2,1-4H3/b23-15-/t22-/m0/s1
InChIKeyQNDLTKQARXOUGT-PZLPMSIKSA-N
XLogP3.86
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione (CID 70692394) is (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)/C(=C/c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is QNDLTKQARXOUGT-PZLPMSIKSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-18(2)14-22-24(28)27(32-17-30-3)25(29)23(15-19-10-12-21(31-4)13-11-19)26(22)16-20-8-6-5-7-9-20/h5-13,15,18,22H,14,16-17H2,1-4H3/b23-15-/t22-/m0/s1.
What are the key properties of (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione?
(3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 438.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-4-benzyl-1-(methoxymethoxy)-3-[(4-methoxyphenyl)methylidene]-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 70692394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).