N115-0061 Screening compound: (1R,2R,9R)-11-{5-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-pyridyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

N115-0061 Screening compound: (1R,2R,9R)-11-{5-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-pyridyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
N115-0061 Screening compound: (1R,2R,9R)-11-{5-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-pyridyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N115-0061
(1R,2R,9R)-11-{5-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-pyridyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

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

N115-0061

Molecular Formula

C26H30N4O2 (C26 H30 N4 O2)

Compound Name

(1R,2R,9R)-11-{5-[3,4-dihydro-2(1H)-isoquinolinylcarbonyl]-2-pyridyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

IUPAC name

(1R2R9R)-11-[5-(1234-tetrahydroisoquinoline-2-carbonyl)pyridin-2-yl]-711-diazatricyclo[7.3.1.0^{27}]tridecan-6-one

SMILES

O=C(c(cc1)cnc1N(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C26H30N4O2/c31-25-7-3-6-23-22-12-18(15-30(23)25)14-29(17-22)24-9-8-20(13-27-24)26(32)28-11-10-19-4-1-2-5-21(19)16-28/h1-2,4-5,8-9,13,18,22-23H,3,6-7,10-12,14-17H2/t18-,22+,23+/m0/s1

InChI Key

JCLSABPPONIOCS-CDNPAEQRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.064

Distribution Coefficient, logD

3.064

Water Solubility, LogSw

-3.17

Polar Surface Area

44.835

Acid Dissociation Constant (pKa)

23.98

Base Dissociation Constant (pKb)

3.40

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

N115-0061 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 N115-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N115-0061?
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What is the minimum amount of N115-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N115-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N115-0061
  • 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 N115-0061 available by request