3271-0235 Screening compound: 1-(dimethoxymethyl)-17-phenethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione

3271-0235 Screening compound: 1-(dimethoxymethyl)-17-phenethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione
3271-0235 Screening compound: 1-(dimethoxymethyl)-17-phenethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3271-0235
1-(dimethoxymethyl)-17-phenethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione

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

3271-0235

Molecular Formula

C29H27NO4 (C29 H27 NO4)

Compound Name

1-(dimethoxymethyl)-17-phenethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione

IUPAC name

1-(dimethoxymethyl)-17-(2-phenylethyl)-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2469(14)1012-hexaene-1618-dione

SMILES

COC(C(C(C(C12)C(N3CCc4ccccc4)=O)C3=O)(c3c2cccc3)c2c1cccc2)OC

InChI

InChI=1S/C29H27NO4/c1-33-28(34-2)29-21-14-8-6-12-19(21)23(20-13-7-9-15-22(20)29)24-25(29)27(32)30(26(24)31)17-16-18-10-4-3-5-11-18/h3-15,23-25,28H,16-17H2,1-2H3

InChI Key

HWNAFGOHPZGKRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00684482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.829

Distribution Coefficient, logD

3.829

Water Solubility, LogSw

-4.12

Polar Surface Area

44.740

Acid Dissociation Constant (pKa)

13.36

Base Dissociation Constant (pKb)

-8.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.00

3271-0235 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 3271-0235 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3271-0235?
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What is the minimum amount of 3271-0235 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3271-0235
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3271-0235
  • 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 3271-0235 available by request