3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H21N5O3 — CID 177241194

IUPAC3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ccc(-n2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3ccccc32)cc1
InChIInChI=1S/C26H21N5O3/c27-17-6-8-18(9-7-17)31-21-4-2-1-3-20(21)28-24(31)15-5-10-19-16(13-15)14-30(26(19)34)22-11-12-23(32)29-25(22)33/h1-10,13,22H,11-12,14,27H2,(H,29,32,33)
InChIKeySQEHPPSPQUREMX-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.04
Rot. Bonds3

About 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177241194) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177241194
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNc1ccc(-n2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3ccccc32)cc1
InChIInChI=1S/C26H21N5O3/c27-17-6-8-18(9-7-17)31-21-4-2-1-3-20(21)28-24(31)15-5-10-19-16(13-15)14-30(26(19)34)22-11-12-23(32)29-25(22)33/h1-10,13,22H,11-12,14,27H2,(H,29,32,33)
InChIKeySQEHPPSPQUREMX-UHFFFAOYSA-N
XLogP3.04
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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

3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916
3-[6-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577605
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
3-[6-[4,5-diphenyl-1-(trifluoromethyl)imidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241101
3-[6-[4-(cyclopropylmethyl)-1-phenylimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241483
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[3-oxo-6-(3-phenyltriazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577675
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167832472
3-[6-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077066
3-[6-[3-(ethylamino)quinoxalin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166174002
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177241194) is 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ccc(-n2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3ccccc32)cc1.
What is the InChIKey of 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SQEHPPSPQUREMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c27-17-6-8-18(9-7-17)31-21-4-2-1-3-20(21)28-24(31)15-5-10-19-16(13-15)14-30(26(19)34)22-11-12-23(32)29-25(22)33/h1-10,13,22H,11-12,14,27H2,(H,29,32,33).
What are the key properties of 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 451.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(4-aminophenyl)benzimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177241194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).