3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione

C25H43N7O3S — CID 139913874

IUPAC3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
SMILESO=C1N(N2CCCC2)C(=O)C(N2CCOCC2)(N2CCSCC2)C1(N1CCCCC1)N1CCNCC1
InChIInChI=1S/C25H43N7O3S/c33-22-24(27-8-2-1-3-9-27,28-12-6-26-7-13-28)25(29-14-18-35-19-15-29,30-16-20-36-21-17-30)23(34)32(22)31-10-4-5-11-31/h26H,1-21H2
InChIKeyBQLYTRFCVWXXAU-UHFFFAOYSA-N
MW521.73 g/mol
LogP-0.47
Rot. Bonds5

About 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione

3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione (PubChem CID 139913874) has the molecular formula C25H43N7O3S and a molecular weight of 521.73 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
PubChem CID139913874
Molecular FormulaC25H43N7O3S
Molecular Weight521.73 g/mol
Exact Mass521.31
IUPAC Name3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione
SMILESO=C1N(N2CCCC2)C(=O)C(N2CCOCC2)(N2CCSCC2)C1(N1CCCCC1)N1CCNCC1
InChIInChI=1S/C25H43N7O3S/c33-22-24(27-8-2-1-3-9-27,28-12-6-26-7-13-28)25(29-14-18-35-19-15-29,30-16-20-36-21-17-30)23(34)32(22)31-10-4-5-11-31/h26H,1-21H2
InChIKeyBQLYTRFCVWXXAU-UHFFFAOYSA-N
XLogP-0.47
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.73
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione with MolForge

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Related Compounds

1-(4-Morpholin-4-yl-2-oxo-4-piperazin-1-yl-3-piperidin-1-yl-1-pyrrolidin-1-ylpyrrolidin-3-yl)piperidin-2-one
CID 141147656

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The IUPAC name of 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione (CID 139913874) is 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The canonical SMILES for 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione is O=C1N(N2CCCC2)C(=O)C(N2CCOCC2)(N2CCSCC2)C1(N1CCCCC1)N1CCNCC1.
What is the InChIKey of 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
The InChIKey is BQLYTRFCVWXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N7O3S/c33-22-24(27-8-2-1-3-9-27,28-12-6-26-7-13-28)25(29-14-18-35-19-15-29,30-16-20-36-21-17-30)23(34)32(22)31-10-4-5-11-31/h26H,1-21H2.
What are the key properties of 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione?
3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione has a molecular weight of 521.73 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-piperazin-1-yl-4-piperidin-1-yl-1-pyrrolidin-1-yl-3-thiomorpholin-4-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 139913874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).