1630-0895 Screening compound: cyclopentyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

1630-0895 Screening compound: cyclopentyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
1630-0895 Screening compound: cyclopentyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1630-0895
cyclopentyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-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

1630-0895

Molecular Formula

C25H28BrNO5 (C25 H28 BrNO5)

Compound Name

cyclopentyl 4-(6-bromo-2H-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

cyclopentyl 4-(6-bromo-2H-13-benzodioxol-5-yl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3OCOc3c3)c3Br)C(OC3CCCC3)=O)=C2C1=O

InChI

InChI=1S/C25H28BrNO5/c1-13-21(24(29)32-14-6-4-5-7-14)22(15-8-19-20(9-16(15)26)31-12-30-19)23-17(27-13)10-25(2,3)11-18(23)28/h8-9,14,22,27H,4-7,10-12H2,1-3H3/t22-/m0/s1

InChI Key

HATUPGGIOHBDPV-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD00619533

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.144

Distribution Coefficient, logD

1.020

Water Solubility, LogSw

-5.04

Polar Surface Area

61.487

Acid Dissociation Constant (pKa)

3.28

Base Dissociation Constant (pKb)

-3.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

1630-0895 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 1630-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1630-0895?
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What is the minimum amount of 1630-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1630-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1630-0895
  • 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 1630-0895 available by request