methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate

C32H31N3O3 — CID 58495898

About methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 58495898) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
• PubChem CID: 58495898
• Molecular Formula: C32H31N3O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.24
• IUPAC Name: methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate
• SMILES: COC(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3ccncc3)cc2)CC1
• InChI: InChI=1S/C32H31N3O3/c1-38-32(37)31(26-7-3-2-4-8-26)35-21-19-34(20-22-35)27-13-11-24(12-14-27)23-30(36)29-10-6-5-9-28(29)25-15-17-33-18-16-25/h2-18,31H,19-23H2,1H3
• InChIKey: BRAQBZYDLGIYBE-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 62.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate (CID 58495898) is methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate.

What is the SMILES notation for methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?

The canonical SMILES for methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3ccncc3)cc2)CC1.

What is the InChIKey of methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?

The InChIKey is BRAQBZYDLGIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c1-38-32(37)31(26-7-3-2-4-8-26)35-21-19-34(20-22-35)27-13-11-24(12-14-27)23-30(36)29-10-6-5-9-28(29)25-15-17-33-18-16-25/h2-18,31H,19-23H2,1H3.

What are the key properties of methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate?

methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 505.62 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[4-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 58495898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).