(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one

C24H28N2O2 — CID 143501472

IUPAC(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one
SMILESCN1CCN(Cc2ccc(C/C=C3/C[C@@H](c4ccccc4)OC3=O)cc2)CC1
InChIInChI=1S/C24H28N2O2/c1-25-13-15-26(16-14-25)18-20-9-7-19(8-10-20)11-12-22-17-23(28-24(22)27)21-5-3-2-4-6-21/h2-10,12,23H,11,13-18H2,1H3/b22-12-/t23-/m0/s1
InChIKeyKUZUIEMBTFYOCS-TYBHGIAWSA-N
MW376.50 g/mol
LogP3.59
Rot. Bonds5

About (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one

(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one (PubChem CID 143501472) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one.

Molecular Properties

Compound Name(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one
PubChem CID143501472
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one
SMILESCN1CCN(Cc2ccc(C/C=C3/C[C@@H](c4ccccc4)OC3=O)cc2)CC1
InChIInChI=1S/C24H28N2O2/c1-25-13-15-26(16-14-25)18-20-9-7-19(8-10-20)11-12-22-17-23(28-24(22)27)21-5-3-2-4-6-21/h2-10,12,23H,11,13-18H2,1H3/b22-12-/t23-/m0/s1
InChIKeyKUZUIEMBTFYOCS-TYBHGIAWSA-N
XLogP3.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one?
The IUPAC name of (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one (CID 143501472) is (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one.
What is the SMILES notation for (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one?
The canonical SMILES for (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one is CN1CCN(Cc2ccc(C/C=C3/C[C@@H](c4ccccc4)OC3=O)cc2)CC1.
What is the InChIKey of (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one?
The InChIKey is KUZUIEMBTFYOCS-TYBHGIAWSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-25-13-15-26(16-14-25)18-20-9-7-19(8-10-20)11-12-22-17-23(28-24(22)27)21-5-3-2-4-6-21/h2-10,12,23H,11,13-18H2,1H3/b22-12-/t23-/m0/s1.
What are the key properties of (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one?
(3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one has a molecular weight of 376.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-3-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylidene]-5-phenyloxolan-2-one is sourced from PubChem (CID 143501472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).