Y501-9679 Screening compound: 1-(2-{3-(4-ethoxyphenyl)-7-[(E)-1-(4-ethoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}-2-oxoethyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

Y501-9679 Screening compound: 1-(2-{3-(4-ethoxyphenyl)-7-[(E)-1-(4-ethoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}-2-oxoethyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
Y501-9679 Screening compound: 1-(2-{3-(4-ethoxyphenyl)-7-[(E)-1-(4-ethoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}-2-oxoethyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-9679
1-(2-{3-(4-ethoxyphenyl)-7-[(E)-1-(4-ethoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}-2-oxoethyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

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

Y501-9679

Molecular Formula

C36H36N6O5 (C36 H36 N6 O5)

Compound Name

1-(2-{3-(4-ethoxyphenyl)-7-[(E)-1-(4-ethoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl}-2-oxoethyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione

IUPAC name

1-{2-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-33a4567-hexahydro-2H-indazol-2-yl]-2-oxoethyl}-5-phenyl-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

CCOc1ccc(C(C2CCC3)N(C(CN(C4C(N5c6ccccc6)=O)N=NC4C5=O)=O)N=C2/C3=C/c(cc2)ccc2OCC)cc1

InChI

InChI=1S/C36H36N6O5/c1-3-46-27-17-13-23(14-18-27)21-25-9-8-12-29-31(25)38-42(33(29)24-15-19-28(20-16-24)47-4-2)30(43)22-40-34-32(37-39-40)35(44)41(36(34)45)26-10-6-5-7-11-26/h5-7,10-11,13-21,29,32-34H,3-4,8-9,12,22H2,1-2H3

InChI Key

KIUZNQOLRANPCB-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

632.72

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.079

Distribution Coefficient, logD

5.079

Water Solubility, LogSw

-4.78

Polar Surface Area

96.675

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-1.25

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

33.33

References: we are preparing a list of scientific research reports with Y501-9679 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-9679
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-9679
  • 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 Y501-9679 available by request