The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
Pentanamide, N-(3-(1-(2-(8-chloro-5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-4-piperidinyl)propyl)-N-ethyl-2,2-dimethyl- , CAS No.145301-48-0
Basic Description
Synonyms
Bibn 99 | Bibn-99 | Pentanamide, N-(3-(1-(2-(8-chloro-5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-4-piperidinyl)propyl)-N-ethyl-2,2-dimethyl- | DTXSID00162975 | BDBM50525141 | AKOS040747968 | N-(3-(1-(2-(8-Chloro-5,6-dihydro-6
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodiazepines
Subclass
1,4-benzodiazepines
Intermediate Tree Nodes
Not available
Direct Parent
1,4-benzodiazepines
Alternative Parents
Pyridodiazepines Alpha amino acids and derivatives Pyridines and derivatives Piperidines Aryl chlorides N-acyl amines Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Pyrido-para-diazepine - 1,4-benzodiazepine - Alpha-amino acid or derivatives - Aryl chloride - Aryl halide - N-acyl-amine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[3-[1-[2-(8-chloro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxoethyl]piperidin-4-yl]propyl]-N-ethyl-2,2-dimethylpentanamide
INCHI
InChI=1S/C31H42ClN5O3/c1-5-15-31(3,4)30(40)36(6-2)17-8-9-22-13-18-35(19-14-22)21-27(38)37-26-12-11-23(32)20-24(26)29(39)34-25-10-7-16-33-28(25)37/h7,10-12,16,20,22H,5-6,8-9,13-15,17-19,21H2,1-4H3,(H,34,39)
InChIKey
LUPAFPUKESJDMZ-UHFFFAOYSA-N
Smiles
CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)Cl)C(=O)NC4=C2N=CC=C4
Isomeric SMILES
CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)Cl)C(=O)NC4=C2N=CC=C4
PubChem CID
132712
Molecular Weight
568.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
568.100 g/mol
XLogP3
4.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
10
Exact Mass
567.298 Da
Monoisotopic Mass
567.298 Da
Topological Polar Surface Area
85.900 Ų
Heavy Atom Count
40
Formal Charge
0
Complexity
877.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
