1781-2030 Screening compound: 12-(2,5-dimethoxyphenyl)-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

1781-2030 Screening compound: 12-(2,5-dimethoxyphenyl)-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one
1781-2030 Screening compound: 12-(2,5-dimethoxyphenyl)-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-2030
12-(2,5-dimethoxyphenyl)-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-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

1781-2030

Molecular Formula

C27H27NO3 (C27 H27 NO3)

Compound Name

12-(2,5-dimethoxyphenyl)-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

IUPAC name

12-(25-dimethoxyphenyl)-33-dimethyl-1234512-hexahydro-5-azatetraphen-1-one

SMILES

CC(C)(C1)CC(Nc2c(C3c(cc(cc4)OC)c4OC)c4ccccc4cc2)=C3C1=O

InChI

InChI=1S/C27H27NO3/c1-27(2)14-21-26(22(29)15-27)25(19-13-17(30-3)10-12-23(19)31-4)24-18-8-6-5-7-16(18)9-11-20(24)28-21/h5-13,25,28H,14-15H2,1-4H3/t25-/m0/s1

InChI Key

MAZDGDJUZHEVKL-VWLOTQADSA-N

MDL Number (MFCD)

MFCD00785401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.000

Distribution Coefficient, logD

5.993

Water Solubility, LogSw

-6.96

Polar Surface Area

39.172

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

-2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

1781-2030 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 1781-2030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2030?
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What is the minimum amount of 1781-2030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2030
  • 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 1781-2030 available by request