SD16-0953 Screening compound: N~1~-{6-[(5aR,8aR)-7-[2-(4-methoxyphenyl)acetyl]octahydropyrrolo[3,4-b]azepin-1(2H)-yl]-3-pyridyl}-2-methylpropanamide

SD16-0953 Screening compound: N~1~-{6-[(5aR,8aR)-7-[2-(4-methoxyphenyl)acetyl]octahydropyrrolo[3,4-b]azepin-1(2H)-yl]-3-pyridyl}-2-methylpropanamide
SD16-0953 Screening compound: N~1~-{6-[(5aR,8aR)-7-[2-(4-methoxyphenyl)acetyl]octahydropyrrolo[3,4-b]azepin-1(2H)-yl]-3-pyridyl}-2-methylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SD16-0953
N~1~-{6-[(5aR,8aR)-7-[2-(4-methoxyphenyl)acetyl]octahydropyrrolo[3,4-b]azepin-1(2H)-yl]-3-pyridyl}-2-methylpropanamide

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

SD16-0953

Molecular Formula

C26H34N4O3 (C26 H34 N4 O3)

Compound Name

N~1~-{6-[(5aR,8aR)-7-[2-(4-methoxyphenyl)acetyl]octahydropyrrolo[3,4-b]azepin-1(2H)-yl]-3-pyridyl}-2-methylpropanamide

IUPAC name

N-{6-[(5aR8aR)-7-[2-(4-methoxyphenyl)acetyl]-decahydropyrrolo[34-b]azepin-1-yl]pyridin-3-yl}-2-methylpropanamide

SMILES

CC(C)C(Nc(cc1)cnc1N1[C@@H](CN(C2)C(Cc(cc3)ccc3OC)=O)[C@@H]2CCCC1)=O

InChI

InChI=1S/C26H34N4O3/c1-18(2)26(32)28-21-9-12-24(27-15-21)30-13-5-4-6-20-16-29(17-23(20)30)25(31)14-19-7-10-22(33-3)11-8-19/h7-12,15,18,20,23H,4-6,13-14,16-17H2,1-3H3,(H,28,32)/t20-,23+/m1/s1

InChI Key

RKLAJZOVQGYDRX-OFNKIYASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.884

Distribution Coefficient, logD

3.883

Water Solubility, LogSw

-3.89

Polar Surface Area

58.901

Acid Dissociation Constant (pKa)

11.88

Base Dissociation Constant (pKb)

4.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

References: we are preparing a list of scientific research reports with SD16-0953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SD16-0953?
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What is the minimum amount of SD16-0953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SD16-0953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SD16-0953
  • 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 SD16-0953 available by request