3-(2-Methoxyethyl) 5-(3-Phenylallyl) (Z)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate - CAS 146924-45-0

Catalog:	BB010135
Product Name:	3-(2-Methoxyethyl) 5-(3-Phenylallyl) (Z)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CAS:	146924-45-0
Synonyms:	2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-(2-methoxyethyl) ester O5-[(Z)-3-phenylprop-2-enyl] ester; 3-O-(2-methoxyethyl) 5-O-[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Technical Data

IUPAC Name:	3-O-(2-methoxyethyl) 5-O-[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Description:	3-(2-Methoxyethyl) 5-(3-Phenylallyl) (Z)-2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CAS# 146924-45-0) is the Z-isomer of Cilnidipine (C441375); a dihydropyridine calcium channel blocker and antihypertensive.
Molecular Weight:	492.52
Molecular Formula:	C27H28N2O7
Canonical SMILES:	CC1=C(C(C(=C(N1)C)C(=O)OCC=CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC
InChI:	InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8-
InChI Key:	KJEBULYHNRNJTE-FLIBITNWSA-N

Complexity:	896
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	492.18965124
Formal Charge:	0
Heavy Atom Count:	36
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	492.18965124
Rotatable Bond Count:	11
Topological Polar Surface Area:	120
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4