C794-1251 Screening compound: N-cyclooctyl-3-methyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C794-1251 Screening compound: N-cyclooctyl-3-methyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
C794-1251 Screening compound: N-cyclooctyl-3-methyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-1251
N-cyclooctyl-3-methyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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

C794-1251

Molecular Formula

C25H31N3O2 (C25 H31 N3 O2)

Compound Name

N-cyclooctyl-3-methyl-1-oxo-2-[(pyridin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

IUPAC name

N-cyclooctyl-3-methyl-1-oxo-2-[(pyridin-3-yl)methyl]-1234-tetrahydroisoquinoline-3-carboxamide

SMILES

CC(Cc1c2cccc1)(C(NC1CCCCCCC1)=O)N(Cc1cnccc1)C2=O

InChI

InChI=1S/C25H31N3O2/c1-25(24(30)27-21-12-5-3-2-4-6-13-21)16-20-11-7-8-14-22(20)23(29)28(25)18-19-10-9-15-26-17-19/h7-11,14-15,17,21H,2-6,12-13,16,18H2,1H3,(H,27,30)/t25-/m0/s1

InChI Key

OQOTUGBJYMBNOG-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14796439

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.640

Distribution Coefficient, logD

4.640

Water Solubility, LogSw

-4.27

Polar Surface Area

49.920

Acid Dissociation Constant (pKa)

13.97

Base Dissociation Constant (pKb)

2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

C794-1251 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C794-1251 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-1251?
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What is the minimum amount of C794-1251 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-1251
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-1251
  • 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 C794-1251 available by request