N121-0890 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2-pyridylmethyl)butanamide

N121-0890 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2-pyridylmethyl)butanamide
N121-0890 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2-pyridylmethyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-0890
4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2-pyridylmethyl)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

N121-0890

Molecular Formula

C28H36N4O2 (C28 H36 N4 O2)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-benzoyldecahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2-pyridylmethyl)butanamide

IUPAC name

4-[(5R6R9S13S)-7-benzoyl-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]-N-[(pyridin-2-yl)methyl]butanamide

SMILES

O=C(CCC[C@H]([C@@H]1[C@H]([C@@H](CCC2)C3)N2CCC1)N3C(c1ccccc1)=O)NCc1ncccc1

InChI

InChI=1S/C28H36N4O2/c33-26(30-19-23-12-4-5-16-29-23)15-6-14-25-24-13-8-18-31-17-7-11-22(27(24)31)20-32(25)28(34)21-9-2-1-3-10-21/h1-5,9-10,12,16,22,24-25,27H,6-8,11,13-15,17-20H2,(H,30,33)/t22-,24-,25-,27-/m1/s1

InChI Key

UQZAGXWYMQWOIT-LYPBTDJXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.140

Distribution Coefficient, logD

-0.321

Water Solubility, LogSw

-2.43

Polar Surface Area

52.936

Acid Dissociation Constant (pKa)

12.81

Base Dissociation Constant (pKb)

9.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

53.57

N121-0890 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with N121-0890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N121-0890?
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What is the minimum amount of N121-0890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-0890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-0890
  • 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 N121-0890 available by request