1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H27N3O3/c29-23-9-8-22(24(30)26-23)28-16-20-14-19(6-7-21(20)25(28)31)18-10-12-27(13-11-18)15-17-4-2-1-3-5-17/h1-7,14,18,22H,8-13,15-16H2,(H,26,29,30)

2.1.3 InChI Key

OMISHRJQMYQPMG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)C4CCN(CC4)CC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2291360-73-9

2. Schembl20765247

3. Ex-a6216

4. Hy-144998

5. Cs-0436652

2.3 Create Date

2019-03-16

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇N₃O₃
Molecular Weight	417.5 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	417.20524173 g/mol
Monoisotopic Mass	417.20524173 g/mol
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

DKY709

DKY709

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