V016-3114 Screening compound: N-(3-chlorophenyl)-2-{[2-(3-methylbutanoyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}propanamide

V016-3114 Screening compound: N-(3-chlorophenyl)-2-{[2-(3-methylbutanoyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}propanamide
V016-3114 Screening compound: N-(3-chlorophenyl)-2-{[2-(3-methylbutanoyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-3114
N-(3-chlorophenyl)-2-{[2-(3-methylbutanoyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}propanamide

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

V016-3114

Molecular Formula

C29H31ClN2O3 (C29 H31 ClN2 O3)

Compound Name

N-(3-chlorophenyl)-2-{[2-(3-methylbutanoyl)-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}propanamide

IUPAC name

N-(3-chlorophenyl)-2-{[2-(3-methylbutanoyl)-1-phenyl-1234-tetrahydroisoquinolin-7-yl]oxy}propanamide

SMILES

CC(C)CC(N(CC1)C(c2ccccc2)c2c1ccc(OC(C)C(Nc1cccc(Cl)c1)=O)c2)=O

InChI

InChI=1S/C29H31ClN2O3/c1-19(2)16-27(33)32-15-14-21-12-13-25(18-26(21)28(32)22-8-5-4-6-9-22)35-20(3)29(34)31-24-11-7-10-23(30)17-24/h4-13,17-20,28H,14-16H2,1-3H3,(H,31,34)

InChI Key

DUHPAPFSYAEMJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19916773

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.03

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.752

Distribution Coefficient, logD

6.751

Water Solubility, LogSw

-6.30

Polar Surface Area

45.486

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

-0.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.00

V016-3114 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 V016-3114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-3114?
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What is the minimum amount of V016-3114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-3114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-3114
  • 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 V016-3114 available by request