1-[4-[4-[1-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione

C21H34N4O3 — CID 129148269

IUPAC1-[4-[4-[1-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
SMILES[2H]C1([2H])CCN(C(C)C)C1([2H])C(=C)NCCC(=C)NCCC(=C)ON1C(=O)CCC1=O
InChIInChI=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/i7D2,19D
InChIKeySCHHXDFSHKKNOF-KJPXPZSLSA-N
MW393.55 g/mol
LogP2.44
Rot. Bonds12

About 1-[4-[4-[1-(2,3,3-trideuterio-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-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione (PubChem CID 129148269) has the molecular formula C21H34N4O3 and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-[4-[4-[1-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[1-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
PubChem CID129148269
Molecular FormulaC21H34N4O3
Molecular Weight393.55 g/mol
Exact Mass393.28
IUPAC Name1-[4-[4-[1-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione
SMILES[2H]C1([2H])CCN(C(C)C)C1([2H])C(=C)NCCC(=C)NCCC(=C)ON1C(=O)CCC1=O
InChIInChI=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/i7D2,19D
InChIKeySCHHXDFSHKKNOF-KJPXPZSLSA-N
XLogP2.44
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(2,3,3-trideuterio-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-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione (CID 129148269) is 1-[4-[4-[1-(2,3,3-trideuterio-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-(2,3,3-trideuterio-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-(2,3,3-trideuterio-1-propan-2-ylpyrrolidin-2-yl)ethenylamino]but-1-en-2-ylamino]but-1-en-2-yloxy]pyrrolidine-2,5-dione is [2H]C1([2H])CCN(C(C)C)C1([2H])C(=C)NCCC(=C)NCCC(=C)ON1C(=O)CCC1=O.
What is the InChIKey of 1-[4-[4-[1-(2,3,3-trideuterio-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-KJPXPZSLSA-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/i7D2,19D.
What are the key properties of 1-[4-[4-[1-(2,3,3-trideuterio-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-(2,3,3-trideuterio-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 393.55 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-(2,3,3-trideuterio-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 129148269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).