3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C22H17N3O3 — CID 167832472

IUPAC3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cncc5ccccc45)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17N3O3/c26-20-8-7-19(21(27)24-20)25-12-15-9-13(5-6-17(15)22(25)28)18-11-23-10-14-3-1-2-4-16(14)18/h1-6,9-11,19H,7-8,12H2,(H,24,26,27)
InChIKeyBVTFMJSPBJHKDW-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.66
Rot. Bonds2

About 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 167832472) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID167832472
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cncc5ccccc45)ccc3C2=O)C(=O)N1
InChIInChI=1S/C22H17N3O3/c26-20-8-7-19(21(27)24-20)25-12-15-9-13(5-6-17(15)22(25)28)18-11-23-10-14-3-1-2-4-16(14)18/h1-6,9-11,19H,7-8,12H2,(H,24,26,27)
InChIKeyBVTFMJSPBJHKDW-UHFFFAOYSA-N
XLogP2.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260
3-[3-oxo-6-(5-phenyl-1,2-oxazol-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075864
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-[5-(1H-indol-3-yl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174286329
3-[6-[1-methyl-5-(2-phenylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075683
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[6-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241381
3-[6-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
3-[3-oxo-6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177240699
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[6-[4-(cyclopropylmethyl)-1-phenylimidazol-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241483

Frequently Asked Questions

What is the IUPAC name of 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 167832472) is 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cncc5ccccc45)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is BVTFMJSPBJHKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-20-8-7-19(21(27)24-20)25-12-15-9-13(5-6-17(15)22(25)28)18-11-23-10-14-3-1-2-4-16(14)18/h1-6,9-11,19H,7-8,12H2,(H,24,26,27).
What are the key properties of 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 371.40 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-isoquinolin-4-yl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 167832472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).