1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate;hydrochloride

2.1.2 InChI

InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H

2.1.3 InChI Key

KZLNXGBVFTWMPS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN(CC)C(=O)C1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C)OC)OC.Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Benzquinamide

2. Benzquinamide, (2alpha,3beta,11balpha)-isomer

3. Emite-con

2.2.2 Depositor-Supplied Synonyms

1. 113-69-9

2. 3-carbamoyl-n,n-diethyl-1,3,4,6,7,11b-hexahydro-9,11-dimethoxy-2h-benzo[a]quinolizin-2-yl Acetate Hydrochloride

3. Benzquinamide Hcl

4. P2647 Hydrochloride;bzq Hydrochloride;benzoquinamide Hydrochloride

5. 3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-pyrido[2,1-a]isoquinolin-2-yl Acetate Hydrochloride

6. Schembl1087285

7. Chembl1200707

8. Dtxsid70920968

9. Ft-0662620

10. Q27256123

11. [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1h-benzo[a]quinolizin-2-yl] Acetate;hydrochloride

12. 3-(diethylcarbamoyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2h-pyrido[2,1-a]isoquinolin-2-yl Acetate--hydrogen Chloride (1/1)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₃ClN₂O₅
Molecular Weight	441.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	440.2077999 g/mol
Monoisotopic Mass	440.2077999 g/mol
Topological Polar Surface Area	68.3 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Benzquinamide