4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C23H22N4O4 — CID 2952894

IUPAC4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1
InChIInChI=1S/C23H22N4O4/c28-20-13-19(22(29)27(20)16-7-5-15(6-8-16)23(30)31)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-8,14,19H,9-13H2,(H,24,25)(H,30,31)
InChIKeyXDEJTGYOVZXNMN-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.77
Rot. Bonds4

About 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 2952894) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID2952894
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1
InChIInChI=1S/C23H22N4O4/c28-20-13-19(22(29)27(20)16-7-5-15(6-8-16)23(30)31)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-8,14,19H,9-13H2,(H,24,25)(H,30,31)
InChIKeyXDEJTGYOVZXNMN-UHFFFAOYSA-N
XLogP2.77
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 2952894) is 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)CC(N3CCC(c4nc5ccccc5[nH]4)CC3)C2=O)cc1.
What is the InChIKey of 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is XDEJTGYOVZXNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-20-13-19(22(29)27(20)16-7-5-15(6-8-16)23(30)31)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-8,14,19H,9-13H2,(H,24,25)(H,30,31).
What are the key properties of 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 418.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 2952894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).