8012-6543 Screening compound: 2-[(8-methoxy-5-quinolyl)sulfonyl]-3-(3-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline

8012-6543 Screening compound: 2-[(8-methoxy-5-quinolyl)sulfonyl]-3-(3-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline
8012-6543 Screening compound: 2-[(8-methoxy-5-quinolyl)sulfonyl]-3-(3-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6543
2-[(8-methoxy-5-quinolyl)sulfonyl]-3-(3-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline

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

8012-6543

Molecular Formula

C27H24N4O5S (C27 H24 N4 O5 S)

Compound Name

2-[(8-methoxy-5-quinolyl)sulfonyl]-3-(3-nitrophenyl)-1,2,3,5,6,10b-hexahydroimidazo[5,1-a]isoquinoline

IUPAC name

8-methoxy-5-{[3-(3-nitrophenyl)-1H2H3H5H6H10bH-imidazo[43-a]isoquinolin-2-yl]sulfonyl}quinoline

SMILES

COc(c1ncccc11)ccc1S(N(C1)C(c2cc([N+]([O-])=O)ccc2)N(CC2)C1c1c2cccc1)(=O)=O

InChI

InChI=1S/C27H24N4O5S/c1-36-24-11-12-25(22-10-5-14-28-26(22)24)37(34,35)30-17-23-21-9-3-2-6-18(21)13-15-29(23)27(30)19-7-4-8-20(16-19)31(32)33/h2-12,14,16,23,27H,13,15,17H2,1H3

InChI Key

IDGBAVGWJSRDPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03034428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.811

Distribution Coefficient, logD

4.802

Water Solubility, LogSw

-4.85

Polar Surface Area

85.684

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

5.74

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.22

8012-6543 in Drug Discovery

Included in Screening Libraries

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 8012-6543 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6543?
Check Price and Availability of 8012-6543, 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 8012-6543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6543
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6543
  • 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 8012-6543 available by request