(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione

C25H33N3O2+2 — CID 9279605

IUPAC(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](CN3C(=O)C[C@@H](c4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C25H31N3O2/c1-19(2)21-10-8-20(9-11-21)17-26-12-14-27(15-13-26)18-28-24(29)16-23(25(28)30)22-6-4-3-5-7-22/h3-11,19,23H,12-18H2,1-2H3/p+2/t23-/m0/s1
InChIKeyCNNPAJPHBXLLMO-QHCPKHFHSA-P
MW407.56 g/mol
LogP0.59
Rot. Bonds6

About (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione

(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 9279605) has the molecular formula C25H33N3O2+2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione
PubChem CID9279605
Molecular FormulaC25H33N3O2+2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](CN3C(=O)C[C@@H](c4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C25H31N3O2/c1-19(2)21-10-8-20(9-11-21)17-26-12-14-27(15-13-26)18-28-24(29)16-23(25(28)30)22-6-4-3-5-7-22/h3-11,19,23H,12-18H2,1-2H3/p+2/t23-/m0/s1
InChIKeyCNNPAJPHBXLLMO-QHCPKHFHSA-P
XLogP0.59
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenyl-1-(4-propan-2-ylanilino)pyrrolidine-2,5-dione
CID 6922479
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(4-chlorophenyl)methyl-[[(3S)-2,5-dioxo-3-phenylpyrrolidin-1-yl]methyl]-methylazanium
CID 9279325
(5R)-5-methyl-5-(3-methylbutyl)-3-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazolidine-2,4-dione
CID 9172294
1-cyclobutyl-3-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 176647599
1-(3-ethyl-2-hydroxypentyl)-3-phenylpyrrolidine-2,5-dione
CID 106288752
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
1-[3-(methylamino)propyl]-3-phenylpyrrolidine-2,5-dione
CID 61349210
1-(4-hydroxy-2,2-dimethylbutyl)-3-phenylpyrrolidine-2,5-dione
CID 106146031
1-[(4-hydroxyoxan-4-yl)methyl]-3-phenylpyrrolidine-2,5-dione
CID 81134502
(3R)-1-benzyl-3-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 53474672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione (CID 9279605) is (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione is CC(C)c1ccc(C[NH+]2CC[NH+](CN3C(=O)C[C@@H](c4ccccc4)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is CNNPAJPHBXLLMO-QHCPKHFHSA-P. The full InChI is InChI=1S/C25H31N3O2/c1-19(2)21-10-8-20(9-11-21)17-26-12-14-27(15-13-26)18-28-24(29)16-23(25(28)30)22-6-4-3-5-7-22/h3-11,19,23H,12-18H2,1-2H3/p+2/t23-/m0/s1.
What are the key properties of (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione?
(3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 407.56 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-1-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 9279605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).