8017-6818 Screening compound: 2-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

8017-6818 Screening compound: 2-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
8017-6818 Screening compound: 2-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-6818
2-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

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

8017-6818

Molecular Formula

C20H21N3O2 (C20 H21 N3 O2)

Compound Name

2-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

IUPAC name

2-{1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-5-methyl-233a477a-hexahydro-1H-isoindole-13-dione

SMILES

CC(c(cc1)ccc1-n1cncc1)N(C(C1C2CC(C)=CC1)=O)C2=O

InChI

InChI=1S/C20H21N3O2/c1-13-3-8-17-18(11-13)20(25)23(19(17)24)14(2)15-4-6-16(7-5-15)22-10-9-21-12-22/h3-7,9-10,12,14,17-18H,8,11H2,1-2H3

InChI Key

ZOCQWIQSJFQELZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06617371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.675

Distribution Coefficient, logD

2.649

Water Solubility, LogSw

-2.93

Polar Surface Area

41.750

Acid Dissociation Constant (pKa)

19.12

Base Dissociation Constant (pKb)

6.18

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.00

8017-6818 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-6818 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-6818?
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What is the minimum amount of 8017-6818 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-6818
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-6818
  • 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 8017-6818 available by request