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

C23H24ClN4O2+ — CID 6988132

IUPAC(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O2/c1-14-6-7-16(12-17(14)24)28-21(29)13-20(23(28)30)27-10-8-15(9-11-27)22-25-18-4-2-3-5-19(18)26-22/h2-7,12,15,20H,8-11,13H2,1H3,(H,25,26)/p+1/t20-/m0/s1
InChIKeyFBSOWEJFGRVSIS-FQEVSTJZSA-O
MW423.92 g/mol
LogP2.62
Rot. Bonds3

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

(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 6988132) has the molecular formula C23H24ClN4O2+ and a molecular weight of 423.92 g/mol. Its IUPAC name is (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID6988132
Molecular FormulaC23H24ClN4O2+
Molecular Weight423.92 g/mol
Exact Mass423.16
IUPAC Name(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1Cl
InChIInChI=1S/C23H23ClN4O2/c1-14-6-7-16(12-17(14)24)28-21(29)13-20(23(28)30)27-10-8-15(9-11-27)22-25-18-4-2-3-5-19(18)26-22/h2-7,12,15,20H,8-11,13H2,1H3,(H,25,26)/p+1/t20-/m0/s1
InChIKeyFBSOWEJFGRVSIS-FQEVSTJZSA-O
XLogP2.62
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.62
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

(3R)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 6988133
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 2952741
(3R)-1-(3-chloro-4-fluorophenyl)-3-(4-pyridin-4-ylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7327280
(4S)-4-(1H-benzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 40500171
(3S)-1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
CID 947887
(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-oxopiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7331357
(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)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione (CID 6988132) is (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H]([NH+]3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1Cl.
What is the InChIKey of (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is FBSOWEJFGRVSIS-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H23ClN4O2/c1-14-6-7-16(12-17(14)24)28-21(29)13-20(23(28)30)27-10-8-15(9-11-27)22-25-18-4-2-3-5-19(18)26-22/h2-7,12,15,20H,8-11,13H2,1H3,(H,25,26)/p+1/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 423.92 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6988132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).