S997-0573 Screening compound: (3aS,7aS)-2-benzyl-7a-(hydroxymethyl)-N~5~,N~5~-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide

S997-0573 Screening compound: (3aS,7aS)-2-benzyl-7a-(hydroxymethyl)-N~5~,N~5~-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide
S997-0573 Screening compound: (3aS,7aS)-2-benzyl-7a-(hydroxymethyl)-N~5~,N~5~-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-0573
(3aS,7aS)-2-benzyl-7a-(hydroxymethyl)-N~5~,N~5~-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-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

S997-0573

Molecular Formula

C18H27N3O2 (C18 H27 N3 O2)

Compound Name

(3aS,7aS)-2-benzyl-7a-(hydroxymethyl)-N~5~,N~5~-dimethyloctahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide

IUPAC name

(3aS7aS)-2-benzyl-7a-(hydroxymethyl)-NN-dimethyl-octahydro-1H-pyrrolo[34-c]pyridine-5-carboxamide

SMILES

CN(C)C(N1C[C@@H](CN(Cc2ccccc2)C2)[C@]2(CO)CC1)=O

InChI

InChI=1S/C18H27N3O2/c1-19(2)17(23)21-9-8-18(14-22)13-20(11-16(18)12-21)10-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3/t16-,18-/m1/s1

InChI Key

PTLVBJPJDUGRGT-SJLPKXTDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.307

Distribution Coefficient, logD

-2.143

Water Solubility, LogSw

-1.43

Polar Surface Area

38.787

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

10.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

S997-0573 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system

References: we are preparing a list of scientific research reports with S997-0573 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-0573?
Check Price and Availability of S997-0573, 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 S997-0573 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-0573
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-0573
  • 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 S997-0573 available by request