2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione

C32H25N5O4 — CID 23145183

IUPAC2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C32H25N5O4/c1-19(38)36-16-6-10-28(36)24-17-26-27(35-30(34-26)25-9-4-5-15-33-25)18-29(24)41-21-13-11-20(12-14-21)37-31(39)22-7-2-3-8-23(22)32(37)40/h2-5,7-9,11-15,17-18,28H,6,10,16H2,1H3,(H,34,35)
InChIKeyVUXMJZOHUPJVDQ-UHFFFAOYSA-N
MW543.58 g/mol
LogP5.90
Rot. Bonds5

About 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione

2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione (PubChem CID 23145183) has the molecular formula C32H25N5O4 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione
PubChem CID23145183
Molecular FormulaC32H25N5O4
Molecular Weight543.58 g/mol
Exact Mass543.19
IUPAC Name2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C32H25N5O4/c1-19(38)36-16-6-10-28(36)24-17-26-27(35-30(34-26)25-9-4-5-15-33-25)18-29(24)41-21-13-11-20(12-14-21)37-31(39)22-7-2-3-8-23(22)32(37)40/h2-5,7-9,11-15,17-18,28H,6,10,16H2,1H3,(H,34,35)
InChIKeyVUXMJZOHUPJVDQ-UHFFFAOYSA-N
XLogP5.90
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione (CID 23145183) is 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione is CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione?
The InChIKey is VUXMJZOHUPJVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O4/c1-19(38)36-16-6-10-28(36)24-17-26-27(35-30(34-26)25-9-4-5-15-33-25)18-29(24)41-21-13-11-20(12-14-21)37-31(39)22-7-2-3-8-23(22)32(37)40/h2-5,7-9,11-15,17-18,28H,6,10,16H2,1H3,(H,34,35).
What are the key properties of 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione?
2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione has a molecular weight of 543.58 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1-acetylpyrrolidin-2-yl)-2-pyridin-2-yl-1H-benzimidazol-5-yl]oxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 23145183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).