1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione

C23H28N2O6 — CID 117054346

About 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione

1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione (PubChem CID 117054346) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
• PubChem CID: 117054346
• Molecular Formula: C23H28N2O6
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.19
• IUPAC Name: 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
• SMILES: COc1cc(/C=C/C(=O)N2C3CCC2CC(N2C(=O)CCC2=O)C3)cc(OC)c1OC
• InChI: InChI=1S/C23H28N2O6/c1-29-18-10-14(11-19(30-2)23(18)31-3)4-7-20(26)24-15-5-6-16(24)13-17(12-15)25-21(27)8-9-22(25)28/h4,7,10-11,15-17H,5-6,8-9,12-13H2,1-3H3/b7-4+
• InChIKey: WYULEUQWUYUPPU-QPJJXVBHSA-N
• XLogP: 2.40
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione (CID 117054346) is 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione is COc1cc(/C=C/C(=O)N2C3CCC2CC(N2C(=O)CCC2=O)C3)cc(OC)c1OC.

What is the InChIKey of 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?

The InChIKey is WYULEUQWUYUPPU-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-18-10-14(11-19(30-2)23(18)31-3)4-7-20(26)24-15-5-6-16(24)13-17(12-15)25-21(27)8-9-22(25)28/h4,7,10-11,15-17H,5-6,8-9,12-13H2,1-3H3/b7-4+.

What are the key properties of 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?

1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione has a molecular weight of 428.49 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 117054346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).