3542-5604 Screening compound: 2-phenylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

3542-5604 Screening compound: 2-phenylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
3542-5604 Screening compound: 2-phenylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3542-5604
2-phenylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-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

3542-5604

Molecular Formula

C29H34N2O3 (C29 H34 N2 O3)

Compound Name

2-phenylethyl 4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-phenylethyl 4-[4-(dimethylamino)phenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)ccc3N(C)C)C(OCCc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C29H34N2O3/c1-19-25(28(33)34-16-15-20-9-7-6-8-10-20)26(21-11-13-22(14-12-21)31(4)5)27-23(30-19)17-29(2,3)18-24(27)32/h6-14,26,30H,15-18H2,1-5H3/t26-/m0/s1

InChI Key

BCKHTYRGNANSPX-SANMLTNESA-N

MDL Number (MFCD)

MFCD02104412

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.422

Distribution Coefficient, logD

1.135

Water Solubility, LogSw

-5.51

Polar Surface Area

47.502

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

8.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.90

3542-5604 in Drug Discovery

Included in Screening Libraries

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 3542-5604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3542-5604?
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What is the minimum amount of 3542-5604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3542-5604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3542-5604
  • 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 3542-5604 available by request