S986-0163 Screening compound: 5-benzyl-3a-[(dimethylamino)methyl]-N-propyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

S986-0163 Screening compound: 5-benzyl-3a-[(dimethylamino)methyl]-N-propyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
S986-0163 Screening compound: 5-benzyl-3a-[(dimethylamino)methyl]-N-propyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S986-0163
5-benzyl-3a-[(dimethylamino)methyl]-N-propyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

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

S986-0163

Molecular Formula

C20H32N4O (C20 H32 N4 O)

Compound Name

5-benzyl-3a-[(dimethylamino)methyl]-N-propyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

IUPAC name

(3aR6aR)-5-benzyl-3a-[(dimethylamino)methyl]-N-propyl-octahydropyrrolo[34-c]pyrrole-2-carboxamide

SMILES

CCCNC(N1C[C@](CN(C)C)(CN(Cc2ccccc2)C2)[C@H]2C1)=O

InChI

InChI=1S/C20H32N4O/c1-4-10-21-19(25)24-13-18-12-23(11-17-8-6-5-7-9-17)15-20(18,16-24)14-22(2)3/h5-9,18H,4,10-16H2,1-3H3,(H,21,25)/t18-,20-/m0/s1

InChI Key

HAPTUFXAFOPOKH-ICSRJNTNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.091

Distribution Coefficient, logD

-2.328

Water Solubility, LogSw

-2.60

Polar Surface Area

34.957

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

11.82

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

S986-0163 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

Soluble Diversity Library (15920 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S986-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S986-0163?
Check Price and Availability of S986-0163, 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 S986-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S986-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S986-0163
  • 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 S986-0163 available by request