S868-0165 Screening compound: 1'-[(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)carbonyl]-1,4'-bipiperidine

S868-0165 Screening compound: 1'-[(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)carbonyl]-1,4'-bipiperidine
S868-0165 Screening compound: 1'-[(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)carbonyl]-1,4'-bipiperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0165
1'-[(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)carbonyl]-1,4'-bipiperidine

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

S868-0165

Molecular Formula

C26H36N4O (C26 H36 N4 O)

Compound Name

1'-[(2-benzyl-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepin-7-yl)carbonyl]-1,4'-bipiperidine

IUPAC name

1'-{2-benzyl-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carbonyl}-14'-bipiperidine

SMILES

O=C(c1ccc2n1CCCN(Cc1ccccc1)C2)N(CC1)CCC1N1CCCCC1

InChI

InChI=1S/C26H36N4O/c31-26(29-18-12-23(13-19-29)28-15-5-2-6-16-28)25-11-10-24-21-27(14-7-17-30(24)25)20-22-8-3-1-4-9-22/h1,3-4,8-11,23H,2,5-7,12-21H2

InChI Key

PVZHBUQOGMLMGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32228290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.6

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.484

Distribution Coefficient, logD

0.044

Water Solubility, LogSw

-3.39

Polar Surface Area

24.532

Acid Dissociation Constant (pKa)

26.60

Base Dissociation Constant (pKb)

10.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.69

S868-0165 in Drug Discovery

Included in Screening Libraries

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 S868-0165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0165?
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What is the minimum amount of S868-0165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0165
  • 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 S868-0165 available by request