N108-0072 Screening compound: (1S,2R,9R)-11-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

N108-0072 Screening compound: (1S,2R,9R)-11-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
N108-0072 Screening compound: (1S,2R,9R)-11-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N108-0072
(1S,2R,9R)-11-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-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

N108-0072

Molecular Formula

C25H34N4O4 (C25 H34 N4 O4)

Compound Name

(1S,2R,9R)-11-{2-[4-(1,3-benzodioxol-5-ylmethyl)piperazino]-2-oxoethyl}-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one

IUPAC name

(1R2R9R)-11-(2-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-711-diazatricyclo[7.3.1.0^{27}]tridecan-6-one

SMILES

O=C(CN(C[C@@H](C1)C2)C[C@@H]1[C@@H](CCC1)N2C1=O)N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C25H34N4O4/c30-24-3-1-2-21-20-10-19(14-29(21)24)13-27(15-20)16-25(31)28-8-6-26(7-9-28)12-18-4-5-22-23(11-18)33-17-32-22/h4-5,11,19-21H,1-3,6-10,12-17H2/t19-,20+,21+/m0/s1

InChI Key

IYJVIZNAKIMZGX-PWRODBHTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.921

Distribution Coefficient, logD

0.730

Water Solubility, LogSw

-1.83

Polar Surface Area

57.253

Acid Dissociation Constant (pKa)

23.98

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

68.00

N108-0072 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 N108-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N108-0072?
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What is the minimum amount of N108-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N108-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N108-0072
  • 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 N108-0072 available by request