4380-0119 Screening compound: 1,5-diethyl 3,7-bis[(4-methoxyphenyl)methyl]-2,6-dioxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

4380-0119 Screening compound: 1,5-diethyl 3,7-bis[(4-methoxyphenyl)methyl]-2,6-dioxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
4380-0119 Screening compound: 1,5-diethyl 3,7-bis[(4-methoxyphenyl)methyl]-2,6-dioxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4380-0119
1,5-diethyl 3,7-bis[(4-methoxyphenyl)methyl]-2,6-dioxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

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

4380-0119

Molecular Formula

C29H34N2O8 (C29 H34 N2 O8)

Compound Name

1,5-diethyl 3,7-bis[(4-methoxyphenyl)methyl]-2,6-dioxo-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate

IUPAC name

15-diethyl 37-bis[(4-methoxyphenyl)methyl]-26-dioxo-37-diazabicyclo[3.3.1]nonane-15-dicarboxylate

SMILES

CCOC(C(CC1(CN2Cc(cc3)ccc3OC)C(OCC)=O)(CN(Cc(cc3)ccc3OC)C1=O)C2=O)=O

InChI

InChI=1S/C29H34N2O8/c1-5-38-26(34)28-17-29(27(35)39-6-2,19-31(24(28)32)16-21-9-13-23(37-4)14-10-21)25(33)30(18-28)15-20-7-11-22(36-3)12-8-20/h7-14H,5-6,15-19H2,1-4H3

InChI Key

JBTGJBCBABLXAI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03016986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.6

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.348

Distribution Coefficient, logD

3.348

Water Solubility, LogSw

-3.29

Polar Surface Area

89.666

Acid Dissociation Constant (pKa)

28.36

Base Dissociation Constant (pKb)

-5.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.80

4380-0119 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 4380-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4380-0119?
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What is the minimum amount of 4380-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4380-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4380-0119
  • 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 4380-0119 available by request