N021-0003 Screening compound: 5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate

N021-0003 Screening compound: 5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate
N021-0003 Screening compound: 5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound N021-0003
5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate

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

N021-0003

Molecular Formula

C24H32N2O7 (C24 H32 N2 O7)

Compound Name

5-hydroxy-2,2-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-3,4-dihydro-2H-1-benzopyran-3-yl acetate

IUPAC name

5-hydroxy-22-dimethyl-4-(morpholin-4-yl)-6-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-34-dihydro-2H-1-benzopyran-3-yl acetate

SMILES

CC(C)(C(C1N2CCOCC2)OC(C)=O)Oc2c1c(O)c(/C=C/C(N1CCOCC1)=O)cc2

InChI

InChI=1S/C24H32N2O7/c1-16(27)32-23-21(26-10-14-31-15-11-26)20-18(33-24(23,2)3)6-4-17(22(20)29)5-7-19(28)25-8-12-30-13-9-25/h4-7,21,23,29H,8-15H2,1-3H3

InChI Key

HGDOEHXCRQGKOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00321083

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.542

Distribution Coefficient, logD

1.515

Water Solubility, LogSw

-1.87

Polar Surface Area

76.779

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

6.14

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.30

N021-0003 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with N021-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N021-0003?
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What is the minimum amount of N021-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N021-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N021-0003
  • 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 N021-0003 available by request