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3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate hydrochloride
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ChemBase ID:
161321
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Molecular Formular:
C22H33ClN2O5
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Molecular Mass:
440.96082
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Monoisotopic Mass:
440.20779985
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SMILES and InChIs
SMILES:
c1(c(cc2c(c1)C1N(CC2)CC(C(C1)OC(=O)C)C(=O)N(CC)CC)OC)OC.Cl
Canonical SMILES:
CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC.Cl
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
InChIKey:
KZLNXGBVFTWMPS-UHFFFAOYSA-N
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Cite this record
CBID:161321 http://www.chembase.cn/molecule-161321.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(diethylcarbamoyl)-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl acetate hydrochloride
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IUPAC Traditional name
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benzquinamide hydrochloride
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Synonyms
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2-(Acetyloxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide Hydrochloride
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Benzoquinamide Hydrochloride
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Benzquinamide Hydrochloride
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.607786
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.5742615
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LogD (pH = 7.4)
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1.064082
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Log P
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1.4195195
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Molar Refractivity
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110.471 cm3
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Polarizability
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43.126442 Å3
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Polar Surface Area
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68.31 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent