((R)-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)((S)-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)methanone - CAS 2216750-52-4

Catalog:	BB076519
Product Name:	((R)-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)((S)-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)methanone
CAS:	2216750-52-4
Synonyms:	Solifenacin Impurity D

Technical Data

IUPAC Name:	[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
Description:	((R)-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)((S)-1-phenyl-3,4-dihydroisoquinolin-2(1H)-yl)methanone is a possible impurity of solifenacin (S676700) which is a muscarinic M3 receptor antagoinst. Solifenacin is used in treatment of urinary incontinence.
Molecular Weight:	444.57
Molecular Formula:	C31H28N2O
Canonical SMILES:	C1CN(C(C2=CC=CC=C21)C3=CC=CC=C3)C(=O)N4CCC5=CC=CC=C5C4C6=CC=CC=C6
InChI:	InChI=1S/C31H28N2O/c34-31(32-21-19-23-11-7-9-17-27(23)29(32)25-13-3-1-4-14-25)33-22-20-24-12-8-10-18-28(24)30(33)26-15-5-2-6-16-26/h1-18,29-30H,19-22H2/t29-,30+
InChI Key:	CAQGZNDDACGLPT-RNPORBBMSA-N
Melting Point:	180 - 183°C
Solubility:	Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	4°C
References:	Ikeda K., et al. Arch. Pharmacol., 366, 97, (2002); Chapple, C.R., et al. Br. J. Urol., 93, 303 (2004); Ohtake, A., et al. Eur. J. Pharmacol., 492, 243 (2004); Brunton, S., et al. Curr. Med. Res. Opin., 21, 71 (2005); Habb, F., et al. Eur. Urol. 47, 376 (2005); Payne, C.K., et al. Drugs, 66, 175 (2006).

Complexity:	625
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	444.220163521
Formal Charge:	0
Heavy Atom Count:	34
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	444.220163521
Rotatable Bond Count:	2
Topological Polar Surface Area:	23.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.2