6816-0045 Screening compound: N-(1-HYDROXYBUTAN-2-YL)-1-(4-METHOXYPHENYL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE

6816-0045 Screening compound: N-(1-HYDROXYBUTAN-2-YL)-1-(4-METHOXYPHENYL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE
6816-0045 Screening compound: N-(1-HYDROXYBUTAN-2-YL)-1-(4-METHOXYPHENYL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound 6816-0045
N-(1-HYDROXYBUTAN-2-YL)-1-(4-METHOXYPHENYL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-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

6816-0045

Molecular Formula

C23H28N2O5 (C23 H28 N2 O5)

Compound Name

N-(1-HYDROXYBUTAN-2-YL)-1-(4-METHOXYPHENYL)-7,7-DIMETHYL-2,5-DIOXO-1,2,5,6,7,8-HEXAHYDROQUINOLINE-3-CARBOXAMIDE

IUPAC name

n/a

SMILES

CCC(CO)NC(C1=CC(C(CC(C)(C)C2)=O)=C2N(c(cc2)ccc2OC)C1=O)=O

InChI

InChI=1S/C23H28N2O5/c1-5-14(13-26)24-21(28)18-10-17-19(11-23(2,3)12-20(17)27)25(22(18)29)15-6-8-16(30-4)9-7-15/h6-10,14,26H,5,11-13H2,1-4H3,(H,24,28)/t14-/m0/s1

InChI Key

UYZORCKFBQPMKL-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD02905889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.277

Distribution Coefficient, logD

2.277

Water Solubility, LogSw

-2.58

Polar Surface Area

77.832

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

-4.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

6816-0045 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6816-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6816-0045?
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What is the minimum amount of 6816-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6816-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6816-0045
  • 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 6816-0045 available by request