SB66-0238 Screening compound: (5aR,8aR)-7-[2-(1-acetyl-4-piperidyl)acetyl]-1-benzyloctahydropyrrolo[3,4-b]azepin-2(1H)-one

SB66-0238 Screening compound: (5aR,8aR)-7-[2-(1-acetyl-4-piperidyl)acetyl]-1-benzyloctahydropyrrolo[3,4-b]azepin-2(1H)-one
SB66-0238 Screening compound: (5aR,8aR)-7-[2-(1-acetyl-4-piperidyl)acetyl]-1-benzyloctahydropyrrolo[3,4-b]azepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB66-0238
(5aR,8aR)-7-[2-(1-acetyl-4-piperidyl)acetyl]-1-benzyloctahydropyrrolo[3,4-b]azepin-2(1H)-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

SB66-0238

Molecular Formula

C24H33N3O3 (C24 H33 N3 O3)

Compound Name

(5aR,8aR)-7-[2-(1-acetyl-4-piperidyl)acetyl]-1-benzyloctahydropyrrolo[3,4-b]azepin-2(1H)-one

IUPAC name

(5aR8aR)-7-[2-(1-acetylpiperidin-4-yl)acetyl]-1-benzyl-decahydropyrrolo[34-b]azepin-2-one

SMILES

CC(N1CCC(CC(N(C[C@H]2CCC3)C[C@@H]2N(Cc2ccccc2)C3=O)=O)CC1)=O

InChI

InChI=1S/C24H33N3O3/c1-18(28)25-12-10-19(11-13-25)14-24(30)26-16-21-8-5-9-23(29)27(22(21)17-26)15-20-6-3-2-4-7-20/h2-4,6-7,19,21-22H,5,8-17H2,1H3/t21-,22-/m0/s1

InChI Key

WQCFJTKOUQEYTB-VXKWHMMOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.888

Distribution Coefficient, logD

1.888

Water Solubility, LogSw

-2.07

Polar Surface Area

50.045

Acid Dissociation Constant (pKa)

23.63

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

62.50

SB66-0238 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB66-0238 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB66-0238?
Check Price and Availability of SB66-0238, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB66-0238 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB66-0238
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB66-0238
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of SB66-0238 available by request