1630-0617 Screening compound: ethyl 2-ethyl-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1630-0617 Screening compound: ethyl 2-ethyl-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1630-0617 Screening compound: ethyl 2-ethyl-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0617
ethyl 2-ethyl-7,7-dimethyl-4-(3-nitrophenyl)-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

1630-0617

Molecular Formula

C22H26N2O5 (C22 H26 N2 O5)

Compound Name

ethyl 2-ethyl-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

ethyl 2-ethyl-77-dimethyl-4-(3-nitrophenyl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCC(NC(CC(C)(C)C1)=C(C2c3cccc([N+]([O-])=O)c3)C1=O)=C2C(OCC)=O

InChI

InChI=1S/C22H26N2O5/c1-5-15-20(21(26)29-6-2)18(13-8-7-9-14(10-13)24(27)28)19-16(23-15)11-22(3,4)12-17(19)25/h7-10,18,23H,5-6,11-12H2,1-4H3/t18-/m1/s1

InChI Key

WQXWYBGJIKUJQL-GOSISDBHSA-N

MDL Number (MFCD)

MFCD00340201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.243

Distribution Coefficient, logD

-0.296

Water Solubility, LogSw

-4.36

Polar Surface Area

78.663

Acid Dissociation Constant (pKa)

2.86

Base Dissociation Constant (pKb)

-2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

1630-0617 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1630-0617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0617?
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What is the minimum amount of 1630-0617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0617
  • 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 1630-0617 available by request