1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione

C22H36N4O3 — CID 129148257

About 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione

1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione (PubChem CID 129148257) has the molecular formula C22H36N4O3 and a molecular weight of 407.57 g/mol. Its IUPAC name is 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
• PubChem CID: 129148257
• Molecular Formula: C22H36N4O3
• Molecular Weight: 407.57 g/mol
• Exact Mass: 407.30
• IUPAC Name: 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
• SMILES: [2H]C1([2H])CCC([2H])(C(=C)NCCC(=C)NCCC(=C)ON2C(=O)CCC2=O)N1CC(C)C
• InChI: InChI=1S/C22H36N4O3/c1-16(2)15-25-14-6-7-20(25)19(5)24-12-10-17(3)23-13-11-18(4)29-26-21(27)8-9-22(26)28/h16,20,23-24H,3-15H2,1-2H3/i14D2,20D
• InChIKey: RBFSOHLJZXGORZ-SBTRAQGWSA-N
• XLogP: 2.69
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.57
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione?

The IUPAC name of 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione (CID 129148257) is 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione is [2H]C1([2H])CCC([2H])(C(=C)NCCC(=C)NCCC(=C)ON2C(=O)CCC2=O)N1CC(C)C.

What is the InChIKey of 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione?

The InChIKey is RBFSOHLJZXGORZ-SBTRAQGWSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-16(2)15-25-14-6-7-20(25)19(5)24-12-10-17(3)23-13-11-18(4)29-26-21(27)8-9-22(26)28/h16,20,23-24H,3-15H2,1-2H3/i14D2,20D.

What are the key properties of 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione?

1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione has a molecular weight of 407.57 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-[2,5,5-trideuterio-1-(2-methylpropyl)pyrrolidin-2-yl]ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione is sourced from PubChem (CID 129148257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).