N121-1049 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2,5-dimethoxybenzyl)butanamide

N121-1049 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2,5-dimethoxybenzyl)butanamide
N121-1049 Screening compound: 4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2,5-dimethoxybenzyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound N121-1049
4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2,5-dimethoxybenzyl)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

N121-1049

Molecular Formula

C30H40N4O4 (C30 H40 N4 O4)

Compound Name

4-[(1R,3aS,10aS,10bS)-2-(3-pyridylcarbonyl)decahydro-1H,4H-pyrido[3,2,1-ij][1,6]naphthyridin-1-yl]-N~1~-(2,5-dimethoxybenzyl)butanamide

IUPAC name

N-[(25-dimethoxyphenyl)methyl]-4-[(5R6R9S13S)-7-(pyridine-3-carbonyl)-17-diazatricyclo[7.3.1.0^{513}]tridecan-6-yl]butanamide

SMILES

COc(cc1)cc(CNC(CCC[C@H]([C@@H]2[C@H]([C@@H](CCC3)C4)N3CCC2)N4C(c2cnccc2)=O)=O)c1OC

InChI

InChI=1S/C30H40N4O4/c1-37-24-12-13-27(38-2)23(17-24)19-32-28(35)11-3-10-26-25-9-6-16-33-15-5-8-22(29(25)33)20-34(26)30(36)21-7-4-14-31-18-21/h4,7,12-14,17-18,22,25-26,29H,3,5-6,8-11,15-16,19-20H2,1-2H3,(H,32,35)/t22-,25-,26-,29-/m1/s1

InChI Key

PKJSZAPBACQDFM-QTWDEJAXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.063

Distribution Coefficient, logD

-0.399

Water Solubility, LogSw

-2.38

Polar Surface Area

68.085

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

9.86

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

56.67

N121-1049 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 N121-1049 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of N121-1049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N121-1049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N121-1049
  • 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 N121-1049 available by request