SD68-0741 Screening compound: 9-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-(3-methylbenzyl)octahydropyrazino[1,2-a][1,4]diazepin-1(2H)-one

SD68-0741 Screening compound: 9-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-(3-methylbenzyl)octahydropyrazino[1,2-a][1,4]diazepin-1(2H)-one
SD68-0741 Screening compound: 9-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-(3-methylbenzyl)octahydropyrazino[1,2-a][1,4]diazepin-1(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SD68-0741
9-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-(3-methylbenzyl)octahydropyrazino[1,2-a][1,4]diazepin-1(2H)-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

SD68-0741

Molecular Formula

C27H33N3O3 (C27 H33 N3 O3)

Compound Name

9-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2-(3-methylbenzyl)octahydropyrazino[1,2-a][1,4]diazepin-1(2H)-one

IUPAC name

n/a

SMILES

Cc1cccc(CN(CCN(CCC2)C3CN2C(C2(CC2)c(cc2)ccc2OC)=O)C3=O)c1

InChI

InChI=1S/C27H33N3O3/c1-20-5-3-6-21(17-20)18-29-16-15-28-13-4-14-30(19-24(28)25(29)31)26(32)27(11-12-27)22-7-9-23(33-2)10-8-22/h3,5-10,17,24H,4,11-16,18-19H2,1-2H3/t24-/m0/s1

InChI Key

FHHRIMXKMQZRHZ-DEOSSOPVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.58

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

3.150

Distribution Coefficient, logD

3.141

Water Solubility, LogSw

-3.13

Polar Surface Area

44.531

Acid Dissociation Constant (pKa)

20.75

Base Dissociation Constant (pKb)

5.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.15

SD68-0741 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 SD68-0741 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SD68-0741?
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What is the minimum amount of SD68-0741 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SD68-0741
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SD68-0741
  • 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 SD68-0741 available by request