(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione

C24H33N3O2+2 — CID 7288951

IUPAC(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C24H31N3O2/c28-22-13-21(23(29)27(22)20-4-2-1-3-5-20)25-6-8-26(9-7-25)24-14-17-10-18(15-24)12-19(11-17)16-24/h1-5,17-19,21H,6-16H2/p+2/t17?,18?,19?,21-,24?/m1/s1
InChIKeyQDAYJKBPVWIXSM-ZNKOEICNSA-P
MW395.55 g/mol
LogP0.07
Rot. Bonds3

About (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione

(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 7288951) has the molecular formula C24H33N3O2+2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID7288951
Molecular FormulaC24H33N3O2+2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C24H31N3O2/c28-22-13-21(23(29)27(22)20-4-2-1-3-5-20)25-6-8-26(9-7-25)24-14-17-10-18(15-24)12-19(11-17)16-24/h1-5,17-19,21H,6-16H2/p+2/t17?,18?,19?,21-,24?/m1/s1
InChIKeyQDAYJKBPVWIXSM-ZNKOEICNSA-P
XLogP0.07
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7288945
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-methylpyrrolidine-2,5-dione
CID 7288905
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
1-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-4-piperidin-1-ium-1-ylpiperidin-1-ium-4-carboxamide
CID 7116916
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-3-(4-benzhydrylpiperazine-1,4-diium-1-yl)-1-(3-bromophenyl)pyrrolidine-2,5-dione
CID 6968746

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 7288951) is (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is QDAYJKBPVWIXSM-ZNKOEICNSA-P. The full InChI is InChI=1S/C24H31N3O2/c28-22-13-21(23(29)27(22)20-4-2-1-3-5-20)25-6-8-26(9-7-25)24-14-17-10-18(15-24)12-19(11-17)16-24/h1-5,17-19,21H,6-16H2/p+2/t17?,18?,19?,21-,24?/m1/s1.
What are the key properties of (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione?
(3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 395.55 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1-adamantyl)piperazine-1,4-diium-1-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 7288951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).