ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate

C34H35N3O5 — CID 76657460

About ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate

ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 76657460) has the molecular formula C34H35N3O5 and a molecular weight of 565.67 g/mol. Its IUPAC name is ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
• PubChem CID: 76657460
• Molecular Formula: C34H35N3O5
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.26
• IUPAC Name: ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
• SMILES: CCOC(=O)C=Cc1ccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cc1
• InChI: InChI=1S/C34H35N3O5/c1-2-41-31(39)21-16-24-14-19-29(20-15-24)35-33(40)32(26-8-6-7-9-26)27-17-12-25(13-18-27)22-37-30(38)23-42-34(36-37)28-10-4-3-5-11-28/h3-5,10-21,26,32H,2,6-9,22-23H2,1H3,(H,35,40)
• InChIKey: ZRWSJPKMFANYGG-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate?

The IUPAC name of ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate (CID 76657460) is ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C(c2ccc(CN3N=C(c4ccccc4)OCC3=O)cc2)C2CCCC2)cc1.

What is the InChIKey of ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate?

The InChIKey is ZRWSJPKMFANYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5/c1-2-41-31(39)21-16-24-14-19-29(20-15-24)35-33(40)32(26-8-6-7-9-26)27-17-12-25(13-18-27)22-37-30(38)23-42-34(36-37)28-10-4-3-5-11-28/h3-5,10-21,26,32H,2,6-9,22-23H2,1H3,(H,35,40).

What are the key properties of ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate?

ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 565.67 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 76657460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).