C080-0040 Screening compound: N-cyclohexyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-N-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

C080-0040 Screening compound: N-cyclohexyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-N-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide
C080-0040 Screening compound: N-cyclohexyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-N-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C080-0040
N-cyclohexyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-N-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

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

C080-0040

Molecular Formula

C27H32N2O5 (C27 H32 N2 O5)

Compound Name

N-cyclohexyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-N-methyl-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide

IUPAC name

N-cyclohexyl-2-(4-ethoxyphenyl)-67-dimethoxy-N-methyl-1-oxo-12-dihydroisoquinoline-4-carboxamide

SMILES

CCOc(cc1)ccc1N(C=C(C(N(C)C1CCCCC1)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C27H32N2O5/c1-5-34-20-13-11-19(12-14-20)29-17-23(26(30)28(2)18-9-7-6-8-10-18)21-15-24(32-3)25(33-4)16-22(21)27(29)31/h11-18H,5-10H2,1-4H3

InChI Key

NYPCJFAGOCDHQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717813

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.085

Distribution Coefficient, logD

4.085

Water Solubility, LogSw

-4.24

Polar Surface Area

53.341

Acid Dissociation Constant (pKa)

27.45

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.74

C080-0040 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 C080-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C080-0040?
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What is the minimum amount of C080-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C080-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C080-0040
  • 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 C080-0040 available by request