N121-0953 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone

N121-0953 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone
N121-0953 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-0953
4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone

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

N121-0953

Molecular Formula

C32H49N5O2 (C32 H49 N5 O2)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-1-[4-(1-methyl-4-piperidyl)piperazino]-1-butanone

IUPAC name

4-[(5R6R9S13S)-7-benzoyl-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]butan-1-one

SMILES

CN(CC1)CCC1N(CC1)CCN1C(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1ccccc1)=O)=O

InChI

InChI=1S/C32H49N5O2/c1-33-18-14-27(15-19-33)34-20-22-35(23-21-34)30(38)13-5-12-29-28-11-7-17-36-16-6-10-26(31(28)36)24-37(29)32(39)25-8-3-2-4-9-25/h2-4,8-9,26-29,31H,5-7,10-24H2,1H3/t26-,28-,29-,31-/m1/s1

InChI Key

SIYVLOAJNTVOHJ-PYXCEVMUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.77

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

1.807

Distribution Coefficient, logD

-0.655

Water Solubility, LogSw

-1.99

Polar Surface Area

41.884

Acid Dissociation Constant (pKa)

24.47

Base Dissociation Constant (pKb)

9.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

75.00

N121-0953 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with N121-0953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-0953?
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What is the minimum amount of N121-0953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-0953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-0953
  • 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 N121-0953 available by request