0080-0013 Screening compound: 5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

0080-0013 Screening compound: 5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one
0080-0013 Screening compound: 5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0080-0013
5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

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

0080-0013

Molecular Formula

C18H19NO3 (C18 H19 NO3)

Compound Name

5',6'-dimethoxy-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one

IUPAC name

10'11'-dimethoxy-5'-azaspiro[cyclohexane-12'-tricyclo[6.3.1.0^{412}]dodecane]-1'(11')258'(12')9'-pentaen-4-one

SMILES

COc1cc(CCNC2CC3(C=C4)C=CC4=O)c2c3c1OC

InChI

InChI=1S/C18H19NO3/c1-21-14-9-11-5-8-19-13-10-18(6-3-12(20)4-7-18)16(15(11)13)17(14)22-2/h3-4,6-7,9,13,19H,5,8,10H2,1-2H3/t13-/m1/s1

InChI Key

OGJKMZVUJJYWKO-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD00600493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.075

Distribution Coefficient, logD

-0.946

Water Solubility, LogSw

-1.74

Polar Surface Area

41.231

Acid Dissociation Constant (pKa)

19.19

Base Dissociation Constant (pKb)

9.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

0080-0013 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 0080-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0080-0013?
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What is the minimum amount of 0080-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0080-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0080-0013
  • 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 0080-0013 available by request