3164-0022 Screening compound: N~5~-[4-(isopentyloxy)phenyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

3164-0022 Screening compound: N~5~-[4-(isopentyloxy)phenyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide
3164-0022 Screening compound: N~5~-[4-(isopentyloxy)phenyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3164-0022
N~5~-[4-(isopentyloxy)phenyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-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

3164-0022

Molecular Formula

C23H33NO7 (C23 H33 NO7)

Compound Name

N~5~-[4-(isopentyloxy)phenyl]-2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide

IUPAC name

441111-tetramethyl-N-[4-(3-methylbutoxy)phenyl]-3571012-pentaoxatricyclo[7.3.0.0^{26}]dodecane-8-carboxamide

SMILES

CC(C)CCOc(cc1)ccc1NC(C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)=O

InChI

InChI=1S/C23H33NO7/c1-13(2)11-12-26-15-9-7-14(8-10-15)24-20(25)18-16-17(29-22(3,4)28-16)19-21(27-18)31-23(5,6)30-19/h7-10,13,16-19,21H,11-12H2,1-6H3,(H,24,25)

InChI Key

QZBQHWZMRCUXMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02641757

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.285

Distribution Coefficient, logD

4.285

Water Solubility, LogSw

-4.08

Polar Surface Area

70.592

Acid Dissociation Constant (pKa)

12.00

Base Dissociation Constant (pKb)

2.05

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

69.60

3164-0022 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3164-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3164-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3164-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3164-0022
  • 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 3164-0022 available by request