S868-0515 Screening compound: 2-isopropyl-N-methyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

S868-0515 Screening compound: 2-isopropyl-N-methyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
S868-0515 Screening compound: 2-isopropyl-N-methyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0515
2-isopropyl-N-methyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-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

S868-0515

Molecular Formula

C20H28N4O (C20 H28 N4 O)

Compound Name

2-isopropyl-N-methyl-N-[2-(2-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

IUPAC name

N-methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carboxamide

SMILES

CC(C)N1Cc2ccc(C(N(C)CCc3ncccc3)=O)n2CCC1

InChI

InChI=1S/C20H28N4O/c1-16(2)23-12-6-13-24-18(15-23)8-9-19(24)20(25)22(3)14-10-17-7-4-5-11-21-17/h4-5,7-9,11,16H,6,10,12-15H2,1-3H3

InChI Key

JNDJHXUEEIMDPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32227940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.069

Distribution Coefficient, logD

1.408

Water Solubility, LogSw

-2.30

Polar Surface Area

30.786

Acid Dissociation Constant (pKa)

27.10

Base Dissociation Constant (pKb)

7.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S868-0515 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S868-0515 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0515?
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What is the minimum amount of S868-0515 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0515
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0515
  • 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 S868-0515 available by request