2204-2979 Screening compound: 2-phenylethyl 2,7,7-trimethyl-4-(naphthalen-1-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2204-2979 Screening compound: 2-phenylethyl 2,7,7-trimethyl-4-(naphthalen-1-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2204-2979 Screening compound: 2-phenylethyl 2,7,7-trimethyl-4-(naphthalen-1-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2204-2979
2-phenylethyl 2,7,7-trimethyl-4-(naphthalen-1-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

2204-2979

Molecular Formula

C31H31NO3 (C31 H31 NO3)

Compound Name

2-phenylethyl 2,7,7-trimethyl-4-(naphthalen-1-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-phenylethyl 277-trimethyl-4-(naphthalen-1-yl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3cccc4ccccc34)C(OCCc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C31H31NO3/c1-20-27(30(34)35-17-16-21-10-5-4-6-11-21)28(24-15-9-13-22-12-7-8-14-23(22)24)29-25(32-20)18-31(2,3)19-26(29)33/h4-15,28,32H,16-19H2,1-3H3/t28-/m0/s1

InChI Key

IGDQTXZQCBFZPQ-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD01193853

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.633

Distribution Coefficient, logD

2.387

Water Solubility, LogSw

-6.88

Polar Surface Area

44.426

Acid Dissociation Constant (pKa)

3.15

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.00

2204-2979 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 2204-2979 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2204-2979?
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What is the minimum amount of 2204-2979 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2204-2979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2204-2979
  • 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 2204-2979 available by request