3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

C21H17N5O3 — CID 155822533

IUPAC3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(Nc4ncnc5ccccc45)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17N5O3/c27-18-8-7-17(20(28)25-18)26-10-12-5-6-13(9-15(12)21(26)29)24-19-14-3-1-2-4-16(14)22-11-23-19/h1-6,9,11,17H,7-8,10H2,(H,22,23,24)(H,25,27,28)
InChIKeyRLJZIAOTDFDGPG-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.13
Rot. Bonds3

About 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155822533) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155822533
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(Nc4ncnc5ccccc45)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H17N5O3/c27-18-8-7-17(20(28)25-18)26-10-12-5-6-13(9-15(12)21(26)29)24-19-14-3-1-2-4-16(14)22-11-23-19/h1-6,9,11,17H,7-8,10H2,(H,22,23,24)(H,25,27,28)
InChIKeyRLJZIAOTDFDGPG-UHFFFAOYSA-N
XLogP2.13
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-7-yl]amino]acetamide
CID 156528041
2-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]quinazolin-6-yl]oxy-N-[2-[2-[2-(hydroxymethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 156527856
N-[2-[2-[2-(aminomethoxy)ethoxy]ethoxy]ethyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6-(quinazolin-4-ylamino)-3H-isoindol-4-yl]oxy]acetamide
CID 156528267
3-[3-oxo-5-[(quinolin-4-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166426797
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 166425804
3-[5-(1H-indazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241351
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]propanoyl iodide
CID 156528080
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-N-methylacetamide
CID 166074434

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155822533) is 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(Nc4ncnc5ccccc45)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RLJZIAOTDFDGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c27-18-8-7-17(20(28)25-18)26-10-12-5-6-13(9-15(12)21(26)29)24-19-14-3-1-2-4-16(14)22-11-23-19/h1-6,9,11,17H,7-8,10H2,(H,22,23,24)(H,25,27,28).
What are the key properties of 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 387.40 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-(quinazolin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155822533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).