(3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium

C25H31NO2WY-2 — CID 58176182

About (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium

(3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium (PubChem CID 58176182) has the molecular formula C25H31NO2WY-2 and a molecular weight of 650.27 g/mol. Its IUPAC name is (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium.

Molecular Properties

• Compound Name: (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium
• PubChem CID: 58176182
• Molecular Formula: C25H31NO2WY-2
• Molecular Weight: 650.27 g/mol
• Exact Mass: 650.09
• IUPAC Name: (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium
• SMILES: [CH2-]C(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(C2CC[N-]CC2)cc1.[W].[Y]
• InChI: InChI=1S/C25H31NO2.W.Y/c1-18(2)17-24(19(3)27)28-25(22-7-5-4-6-8-22)23-11-9-20(10-12-23)21-13-15-26-16-14-21;;/h4-12,18,21,24-25H,3,13-17H2,1-2H3;;/q-2;;/t24-,25?;;/m0../s1
• InChIKey: UHFQCXOHJAIKKI-ALSOZGBCSA-N
• XLogP: 5.86
• TPSA: 40.40 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.27
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium?

The IUPAC name of (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium (CID 58176182) is (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium.

What is the SMILES notation for (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium?

The canonical SMILES for (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium is [CH2-]C(=O)[C@H](CC(C)C)OC(c1ccccc1)c1ccc(C2CC[N-]CC2)cc1.[W].[Y].

What is the InChIKey of (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium?

The InChIKey is UHFQCXOHJAIKKI-ALSOZGBCSA-N. The full InChI is InChI=1S/C25H31NO2.W.Y/c1-18(2)17-24(19(3)27)28-25(22-7-5-4-6-8-22)23-11-9-20(10-12-23)21-13-15-26-16-14-21;;/h4-12,18,21,24-25H,3,13-17H2,1-2H3;;/q-2;;/t24-,25?;;/m0../s1.

What are the key properties of (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium?

(3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium has a molecular weight of 650.27 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium is sourced from PubChem (CID 58176182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).