C684-0050 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

C684-0050 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide
C684-0050 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C684-0050
N~1~-(1-benzyl-4-piperidyl)-4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

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

C684-0050

Molecular Formula

C27H30N8O (C27 H30 N8 O)

Compound Name

N~1~-(1-benzyl-4-piperidyl)-4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

IUPAC name

N-(1-benzylpiperidin-4-yl)-4-{9-methyl-2457810-hexaazatetracyclo[10.4.0.0^{26}.0^{711}]hexadeca-1(16)358101214-heptaen-3-yl}butanamide

SMILES

Cc1nn2c3nnc(CCCC(NC4CCN(Cc5ccccc5)CC4)=O)n3c(cccc3)c3c2n1

InChI

InChI=1S/C27H30N8O/c1-19-28-26-22-10-5-6-11-23(22)34-24(30-31-27(34)35(26)32-19)12-7-13-25(36)29-21-14-16-33(17-15-21)18-20-8-3-2-4-9-20/h2-6,8-11,21H,7,12-18H2,1H3,(H,29,36)

InChI Key

KVALONUNVHNNTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.932

Distribution Coefficient, logD

0.374

Water Solubility, LogSw

-2.37

Polar Surface Area

71.991

Acid Dissociation Constant (pKa)

16.14

Base Dissociation Constant (pKb)

8.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

C684-0050 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C684-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C684-0050?
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What is the minimum amount of C684-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C684-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C684-0050
  • 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 C684-0050 available by request