1731-0616 Screening compound: 4,11-di(tert-butyl)-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

1731-0616 Screening compound: 4,11-di(tert-butyl)-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
1731-0616 Screening compound: 4,11-di(tert-butyl)-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 1731-0616
4,11-di(tert-butyl)-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(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

1731-0616

Molecular Formula

C34H37NO3 (C34 H37 NO3)

Compound Name

4,11-di(tert-butyl)-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione

IUPAC name

411-di-tert-butyl-17-(4-ethoxyphenyl)-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2(7)359(14)1012-hexaene-1618-dione

SMILES

CCOc(cc1)ccc1N(C(C(C1C2c3c4ccc(C(C)(C)C)c3)C4c3c2ccc(C(C)(C)C)c3)=O)C1=O

InChI

InChI=1S/C34H37NO3/c1-8-38-22-13-11-21(12-14-22)35-31(36)29-27-24-16-10-20(34(5,6)7)18-26(24)28(30(29)32(35)37)23-15-9-19(17-25(23)27)33(2,3)4/h9-18,27-30H,8H2,1-7H3

InChI Key

LGVKYMPORKRBLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00318372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.725

Distribution Coefficient, logD

7.725

Water Solubility, LogSw

-5.74

Polar Surface Area

35.573

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-6.24

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

41.20

1731-0616 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1731-0616 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1731-0616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1731-0616
  • 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 1731-0616 available by request