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

C33H33N3O5 — CID 76657448

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

methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 76657448) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 3-[2-[[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: methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
• PubChem CID: 76657448
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccccc1NC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1
• InChI: InChI=1S/C33H33N3O5/c1-40-30(38)20-19-24-9-7-8-14-28(24)34-32(39)31(25-10-5-6-11-25)26-17-15-23(16-18-26)21-36-29(37)22-41-33(35-36)27-12-3-2-4-13-27/h2-4,7-9,12-20,25,31H,5-6,10-11,21-22H2,1H3,(H,34,39)
• InChIKey: CXRFCIRYGSODBQ-UHFFFAOYSA-N
• XLogP: 5.51
• 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	5.51
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 3-[2-[[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 methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate (CID 76657448) is methyl 3-[2-[[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 methyl 3-[2-[[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 methyl 3-[2-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]phenyl]prop-2-enoate is COC(=O)C=Cc1ccccc1NC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C1CCCC1.

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

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

methyl 3-[2-[[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 551.64 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[[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 76657448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).