V004-3676 Screening compound: 2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]butanamide

V004-3676 Screening compound: 2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]butanamide
V004-3676 Screening compound: 2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-3676
2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]butanamide

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

V004-3676

Molecular Formula

C31H36FN3O3 (C31 H36 FN3 O3)

Compound Name

2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]butanamide

IUPAC name

2-{[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-1234-tetrahydroisoquinolin-7-yl]oxy}-N-[2-(pyridin-2-yl)ethyl]butanamide

SMILES

CCC(C(NCCc1ncccc1)=O)Oc1cc(C(c2cccc(F)c2)N(CC2)C(CC(C)C)=O)c2cc1

InChI

InChI=1S/C31H36FN3O3/c1-4-28(31(37)34-16-13-25-10-5-6-15-33-25)38-26-12-11-22-14-17-35(29(36)18-21(2)3)30(27(22)20-26)23-8-7-9-24(32)19-23/h5-12,15,19-21,28,30H,4,13-14,16-18H2,1-3H3,(H,34,37)

InChI Key

BYHXJLYVLGSDIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19916492

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

517.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.434

Distribution Coefficient, logD

5.429

Water Solubility, LogSw

-5.30

Polar Surface Area

56.076

Acid Dissociation Constant (pKa)

14.21

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.70

V004-3676 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 V004-3676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-3676?
Check Price and Availability of V004-3676, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V004-3676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-3676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-3676
  • 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 V004-3676 available by request