3490-5536 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3490-5536 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3490-5536 Screening compound: 3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5536
3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-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

3490-5536

Molecular Formula

C29H30N2O5 (C29 H30 N2 O5)

Compound Name

3-(3,4-dimethoxyphenyl)-11-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

14-(34-dimethoxyphenyl)-10-(3-ethoxy-4-hydroxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc(cc(C1Nc(cccc2)c2NC(CC(C2)c(cc3)cc(OC)c3OC)=C1C2=O)cc1)c1O

InChI

InChI=1S/C29H30N2O5/c1-4-36-26-16-18(9-11-23(26)32)29-28-22(30-20-7-5-6-8-21(20)31-29)13-19(14-24(28)33)17-10-12-25(34-2)27(15-17)35-3/h5-12,15-16,19,29-32H,4,13-14H2,1-3H3

InChI Key

XXZNPQMFIQVQRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.637

Distribution Coefficient, logD

4.620

Water Solubility, LogSw

-4.14

Polar Surface Area

75.496

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

3490-5536 in Drug Discovery

Included in Screening Libraries

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 3490-5536 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5536?
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What is the minimum amount of 3490-5536 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5536
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5536
  • 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 3490-5536 available by request