1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione

C21H34N4O3 — CID 129148289

About 1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione

1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione (PubChem CID 129148289) has the molecular formula C21H34N4O3 and a molecular weight of 391.53 g/mol. Its IUPAC name is 1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-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-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
• PubChem CID: 129148289
• Molecular Formula: C21H34N4O3
• Molecular Weight: 391.53 g/mol
• Exact Mass: 391.27
• IUPAC Name: 1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
• SMILES: [2H]C1(C(=C)NCCC(=C)NCCC(=C)ON2C(=O)CCC2=O)CCCN1C(C)C
• InChI: InChI=1S/C21H34N4O3/c1-15(2)24-14-6-7-19(24)18(5)23-12-10-16(3)22-13-11-17(4)28-25-20(26)8-9-21(25)27/h15,19,22-23H,3-14H2,1-2H3/i19D
• InChIKey: SCHHXDFSHKKNOF-YUIGOLOMSA-N
• XLogP: 2.44
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.53
LogP ≤ 5	2.44
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-deuterio-1-propan-2-ylpyrrolidin-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-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione (CID 129148289) is 1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-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-deuterio-1-propan-2-ylpyrrolidin-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-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione is [2H]C1(C(=C)NCCC(=C)NCCC(=C)ON2C(=O)CCC2=O)CCCN1C(C)C.

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

The InChIKey is SCHHXDFSHKKNOF-YUIGOLOMSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-15(2)24-14-6-7-19(24)18(5)23-12-10-16(3)22-13-11-17(4)28-25-20(26)8-9-21(25)27/h15,19,22-23H,3-14H2,1-2H3/i19D.

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

1-[4-[4-[1-(2-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione has a molecular weight of 391.53 g/mol, XLogP of 2.44, 12 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-deuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione is sourced from PubChem (CID 129148289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).