SC91-0427 Screening compound: (2R,7aS)-N~2~-(3,4-dimethoxyphenethyl)-2-(3-methoxyphenyl)-5-oxohexahydro-1H-pyrrolizine-2-carboxamide

SC91-0427 Screening compound: (2R,7aS)-N~2~-(3,4-dimethoxyphenethyl)-2-(3-methoxyphenyl)-5-oxohexahydro-1H-pyrrolizine-2-carboxamide
SC91-0427 Screening compound: (2R,7aS)-N~2~-(3,4-dimethoxyphenethyl)-2-(3-methoxyphenyl)-5-oxohexahydro-1H-pyrrolizine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SC91-0427
(2R,7aS)-N~2~-(3,4-dimethoxyphenethyl)-2-(3-methoxyphenyl)-5-oxohexahydro-1H-pyrrolizine-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

SC91-0427

Molecular Formula

C25H30N2O5 (C25 H30 N2 O5)

Compound Name

(2R,7aS)-N~2~-(3,4-dimethoxyphenethyl)-2-(3-methoxyphenyl)-5-oxohexahydro-1H-pyrrolizine-2-carboxamide

IUPAC name

(2R7aS)-N-[2-(34-dimethoxyphenyl)ethyl]-2-(3-methoxyphenyl)-5-oxo-hexahydro-1H-pyrrolizine-2-carboxamide

SMILES

COc1cccc([C@@](C[C@H]2CC3)(CN2C3=O)C(NCCc(cc2)cc(OC)c2OC)=O)c1

InChI

InChI=1S/C25H30N2O5/c1-30-20-6-4-5-18(14-20)25(15-19-8-10-23(28)27(19)16-25)24(29)26-12-11-17-7-9-21(31-2)22(13-17)32-3/h4-7,9,13-14,19H,8,10-12,15-16H2,1-3H3,(H,26,29)/t19-,25+/m0/s1

InChI Key

HBHOLYYWMKGUHO-UQBPGWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.719

Distribution Coefficient, logD

1.719

Water Solubility, LogSw

-2.36

Polar Surface Area

64.573

Acid Dissociation Constant (pKa)

12.99

Base Dissociation Constant (pKb)

-3.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

SC91-0427 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SC91-0427 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC91-0427?
Check Price and Availability of SC91-0427, 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 SC91-0427 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC91-0427
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC91-0427
  • 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 SC91-0427 available by request