5618-4176 Screening compound: methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

5618-4176 Screening compound: methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
5618-4176 Screening compound: methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5618-4176
methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

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

5618-4176

Molecular Formula

C23H25NO5 (C23 H25 NO5)

Compound Name

methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (4Z)-4-[(2H-13-benzodioxol-5-yl)methylidene]-1-[2-(cyclohex-1-en-1-yl)ethyl]-2-methyl-5-oxo-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(N(CCC1=CCCCC1)C1=O)=C(C(OC)=O)/C1=C/c(cc1)cc2c1OCO2

InChI

InChI=1S/C23H25NO5/c1-15-21(23(26)27-2)18(12-17-8-9-19-20(13-17)29-14-28-19)22(25)24(15)11-10-16-6-4-3-5-7-16/h6,8-9,12-13H,3-5,7,10-11,14H2,1-2H3

InChI Key

JFUDGYPYMPAAHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03253100

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.098

Distribution Coefficient, logD

4.098

Water Solubility, LogSw

-4.25

Polar Surface Area

54.396

Acid Dissociation Constant (pKa)

27.84

Base Dissociation Constant (pKb)

-2.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

5618-4176 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 5618-4176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5618-4176?
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What is the minimum amount of 5618-4176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5618-4176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5618-4176
  • 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 5618-4176 available by request