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

C33H33N3O5 — CID 66933285

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

methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 66933285) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
• PubChem CID: 66933285
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccccc1NC(=O)Cc1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1C1CCCC1
• InChI: InChI=1S/C33H33N3O5/c1-40-32(39)18-17-25-11-7-8-14-29(25)34-30(37)20-27-16-15-23(19-28(27)24-9-5-6-10-24)21-36-31(38)22-41-33(35-36)26-12-3-2-4-13-26/h2-4,7-8,11-19,24H,5-6,9-10,20-22H2,1H3,(H,34,37)/b18-17+
• InChIKey: UWMAABHCSVGTHY-ISLYRVAYSA-N
• XLogP: 5.43
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	5.43
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 methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate (CID 66933285) is methyl (E)-3-[2-[[2-[2-cyclopentyl-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 methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1NC(=O)Cc1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1C1CCCC1.

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

The InChIKey is UWMAABHCSVGTHY-ISLYRVAYSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-40-32(39)18-17-25-11-7-8-14-29(25)34-30(37)20-27-16-15-23(19-28(27)24-9-5-6-10-24)21-36-31(38)22-41-33(35-36)26-12-3-2-4-13-26/h2-4,7-8,11-19,24H,5-6,9-10,20-22H2,1H3,(H,34,37)/b18-17+.

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

methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 551.64 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[2-[[2-[2-cyclopentyl-4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 66933285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).