(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

C23H25N4O2+ — CID 6988133

IUPAC(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1
InChIInChI=1S/C23H24N4O2/c1-15-5-4-6-17(13-15)27-21(28)14-20(23(27)29)26-11-9-16(10-12-26)22-24-18-7-2-3-8-19(18)25-22/h2-8,13,16,20H,9-12,14H2,1H3,(H,24,25)/p+1/t20-/m1/s1
InChIKeyJNEYKSIBCOWMDE-HXUWFJFHSA-O
MW389.48 g/mol
LogP1.97
Rot. Bonds3

About (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 6988133) has the molecular formula C23H25N4O2+ and a molecular weight of 389.48 g/mol. Its IUPAC name is (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID6988133
Molecular FormulaC23H25N4O2+
Molecular Weight389.48 g/mol
Exact Mass389.20
IUPAC Name(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1
InChIInChI=1S/C23H24N4O2/c1-15-5-4-6-17(13-15)27-21(28)14-20(23(27)29)26-11-9-16(10-12-26)22-24-18-7-2-3-8-19(18)25-22/h2-8,13,16,20H,9-12,14H2,1H3,(H,24,25)/p+1/t20-/m1/s1
InChIKeyJNEYKSIBCOWMDE-HXUWFJFHSA-O
XLogP1.97
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 6988132
(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
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 4068506
(3R)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2952741
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(4S)-4-(1H-benzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 40500171
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(4S)-4-(1H-benzimidazol-2-yl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080677
(4R)-4-(1H-benzimidazol-2-yl)-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 40500355

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 6988133) is (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@@H]([NH+]3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)c1.
What is the InChIKey of (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JNEYKSIBCOWMDE-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H24N4O2/c1-15-5-4-6-17(13-15)27-21(28)14-20(23(27)29)26-11-9-16(10-12-26)22-24-18-7-2-3-8-19(18)25-22/h2-8,13,16,20H,9-12,14H2,1H3,(H,24,25)/p+1/t20-/m1/s1.
What are the key properties of (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 389.48 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6988133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).