1716-1901 Screening compound: propan-2-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1716-1901 Screening compound: propan-2-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1716-1901 Screening compound: propan-2-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1716-1901
propan-2-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-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

1716-1901

Molecular Formula

C30H35NO5 (C30 H35 NO5)

Compound Name

propan-2-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

propan-2-yl 4-[4-(benzyloxy)-3-methoxyphenyl]-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)OC(C(C1c(cc2)cc(OC)c2OCc2ccccc2)=C(C)NC(CC(C)(C)C2)=C1C2=O)=O

InChI

InChI=1S/C30H35NO5/c1-18(2)36-29(33)26-19(3)31-22-15-30(4,5)16-23(32)28(22)27(26)21-12-13-24(25(14-21)34-6)35-17-20-10-8-7-9-11-20/h7-14,18,27,31H,15-17H2,1-6H3/t27-/m0/s1

InChI Key

IAOGZPLCFXJUPB-MHZLTWQESA-N

MDL Number (MFCD)

MFCD00753245

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.466

Distribution Coefficient, logD

1.179

Water Solubility, LogSw

-5.55

Polar Surface Area

59.299

Acid Dissociation Constant (pKa)

3.11

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

1716-1901 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 1716-1901 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1716-1901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1716-1901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1716-1901
  • 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 1716-1901 available by request