SB76-0576 Screening compound: (3aR,7aR)-2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}octahydro-6H-pyrrolo[3,4-c]pyridin-6-one

SB76-0576 Screening compound: (3aR,7aR)-2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}octahydro-6H-pyrrolo[3,4-c]pyridin-6-one
SB76-0576 Screening compound: (3aR,7aR)-2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}octahydro-6H-pyrrolo[3,4-c]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB76-0576
(3aR,7aR)-2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}octahydro-6H-pyrrolo[3,4-c]pyridin-6-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

SB76-0576

Molecular Formula

C18H22N2O3 (C18 H22 N2 O3)

Compound Name

(3aR,7aR)-2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}octahydro-6H-pyrrolo[3,4-c]pyridin-6-one

IUPAC name

(3aR7aR)-2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-octahydro-1H-pyrrolo[34-c]pyridin-6-one

SMILES

COc1ccc(C2(CC2)C(N(C2)C[C@@H](CN3)[C@H]2CC3=O)=O)cc1

InChI

InChI=1S/C18H22N2O3/c1-23-15-4-2-14(3-5-15)18(6-7-18)17(22)20-10-12-8-16(21)19-9-13(12)11-20/h2-5,12-13H,6-11H2,1H3,(H,19,21)/t12-,13+/m1/s1

InChI Key

NUXOTVAXRFDWAA-OLZOCXBDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.900

Distribution Coefficient, logD

0.900

Water Solubility, LogSw

-1.87

Polar Surface Area

49.790

Acid Dissociation Constant (pKa)

15.50

Base Dissociation Constant (pKb)

7.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

SB76-0576 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB76-0576 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB76-0576?
Check Price and Availability of SB76-0576, 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 SB76-0576 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB76-0576
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB76-0576
  • 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 SB76-0576 available by request