8012-8464 Screening compound: 3-cyclopentyl-1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]propan-1-one

8012-8464 Screening compound: 3-cyclopentyl-1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]propan-1-one
8012-8464 Screening compound: 3-cyclopentyl-1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8464
3-cyclopentyl-1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]propan-1-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

8012-8464

Molecular Formula

C28H38N4O5 (C28 H38 N4 O5)

Compound Name

3-cyclopentyl-1-[4-(3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]propan-1-one

IUPAC name

3-cyclopentyl-1-[4-(3-{[2-(34-dimethoxyphenyl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]propan-1-one

SMILES

COc(ccc(CCNc(cc(cc1)N(CC2)CCN2C(CCC2CCCC2)=O)c1[N+]([O-])=O)c1)c1OC

InChI

InChI=1S/C28H38N4O5/c1-36-26-11-7-22(19-27(26)37-2)13-14-29-24-20-23(9-10-25(24)32(34)35)30-15-17-31(18-16-30)28(33)12-8-21-5-3-4-6-21/h7,9-11,19-21,29H,3-6,8,12-18H2,1-2H3

InChI Key

BRIMCJVVCVMDCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03133927

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.194

Distribution Coefficient, logD

4.194

Water Solubility, LogSw

-4.43

Polar Surface Area

77.897

Acid Dissociation Constant (pKa)

16.99

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

53.60

8012-8464 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 8012-8464 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8464?
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What is the minimum amount of 8012-8464 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8464
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8464
  • 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 8012-8464 available by request