8014-3767 Screening compound: 3,6-dimethyl 2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

8014-3767 Screening compound: 3,6-dimethyl 2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
8014-3767 Screening compound: 3,6-dimethyl 2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-3767
3,6-dimethyl 2,7-dimethyl-4-(4-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

8014-3767

Molecular Formula

C21H22N2O7 (C21 H22 N2 O7)

Compound Name

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

IUPAC name

36-dimethyl 27-dimethyl-4-(4-nitrophenyl)-5-oxo-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CC(CC1=C2C(c(cc3)ccc3[N+]([O-])=O)C(C(OC)=O)=C(C)N1)C(C(OC)=O)C2=O

InChI

InChI=1S/C21H22N2O7/c1-10-9-14-18(19(24)15(10)20(25)29-3)17(16(11(2)22-14)21(26)30-4)12-5-7-13(8-6-12)23(27)28/h5-8,10,15,17,22H,9H2,1-4H3

InChI Key

WLKANZQYJCAZSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489338

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.41

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.802

Distribution Coefficient, logD

-1.032

Water Solubility, LogSw

-3.36

Polar Surface Area

99.549

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.57

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

38.10

8014-3767 in Drug Discovery

Included in Screening Libraries

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 8014-3767 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-3767?
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What is the minimum amount of 8014-3767 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-3767
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-3767
  • 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 8014-3767 available by request