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Benzquinamide

C22H32N2O5 — CID 2342

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate
SMILESCCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
InChIInChI=1S/C22H32N2O5/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
InChIKeyJSZILQVIPPROJI-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.42
Rot. Bonds6

About Benzquinamide

Benzquinamide (PubChem CID 2342) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate.

Molecular Properties

Compound NameBenzquinamide
PubChem CID2342
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate
SMILESCCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
InChIInChI=1S/C22H32N2O5/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
InChIKeyJSZILQVIPPROJI-UHFFFAOYSA-N
XLogP2.42
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tetrabenazine
CID 6018
Valbenazine
CID 24795069
Deutetrabenazine
CID 73442840
(-)-Tetrabenazine
CID 11634155
Benzquinamide Hydrochloride
CID 76963258
(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-one
CID 667453
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-4-methylpiperidin-2-one
CID 11211023
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)piperidin-2-one
CID 11233695
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)azepan-2-one
CID 11326271
(-)-(S,S,S)-1-(2-Amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl)-piperidin-2-one
CID 11337326
1-(2-amino-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-3-yl)-5-methylpiperidin-2-one
CID 11360810
3'-Hydroxy Valbenazine
CID 133082445

Frequently Asked Questions

What is the IUPAC name of Benzquinamide?
The IUPAC name of Benzquinamide (CID 2342) is [3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] acetate.
What is the SMILES notation for Benzquinamide?
The canonical SMILES for Benzquinamide is CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O.
What is the InChIKey of Benzquinamide?
The InChIKey is JSZILQVIPPROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/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.
What are the key properties of Benzquinamide?
Benzquinamide has a molecular weight of 404.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Benzquinamide is sourced from PubChem (CID 2342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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