10-Piperidinyl-5-dibenzosuberenone - CAS 37439-92-2

Catalog:	BB076556
Product Name:	10-Piperidinyl-5-dibenzosuberenone
CAS:	37439-92-2
Synonyms:	10-Piperidin-1-yl-dibenzo[a,d]cyclohepten-5-one

Technical Data

IUPAC Name:	9-piperidin-1-yltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
Description:	10-Piperidinyl-5-dibenzosuberenone is an intermediate in the synthesis of 10-Hydroxy (E)-Amitriptyline (D462790). (5E)-5-[3-(dimethylamino)propylidene]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-10-ol is a metabolite of amitriptyline (A633350) which is a dibenzocycloheptadiene derivative and an antidepressant (1). Amitriptyline is also a TrkA and TrkB receptor agonist and exhibits neurotrophic and anti-inflammatory activities (2,3). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA).
Molecular Weight:	289.37
Molecular Formula:	C20H19NO
Canonical SMILES:	C1CCN(CC1)C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42
InChI:	InChI=1S/C20H19NO/c22-20-16-9-3-2-8-15(16)14-19(21-12-6-1-7-13-21)17-10-4-5-11-18(17)20/h2-5,8-11,14H,1,6-7,12-13H2
InChI Key:	KIPXMFZJKGQNDR-UHFFFAOYSA-N

Complexity:	449
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	289.14666423
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	289.14666423
Rotatable Bond Count:	1
Topological Polar Surface Area:	20.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.5