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6-chloro-2-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

ChemBase ID: 340283
Molecular Formular: C22H27ClN4O4
Molecular Mass: 446.92718
Monoisotopic Mass: 446.17208304
SMILES and InChIs

SMILES:
n1(nc(ccc1=O)Cl)CC(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
Canonical SMILES:
COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)Cn1nc(Cl)ccc1=O
InChI:
InChI=1S/C22H27ClN4O4/c1-30-18-10-15-7-9-25(12-16(15)11-19(18)31-2)17-4-3-8-26(13-17)22(29)14-27-21(28)6-5-20(23)24-27/h5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3
InChIKey:
OTDVICWHOMMXMP-UHFFFAOYSA-N

Cite this record

CBID:340283 http://www.chembase.cn/molecule-340283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
IUPAC Traditional name
6-chloro-2-{2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
Synonyms
6-chloro-2-{2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.598714  H Acceptors
H Donor LogD (pH = 5.5) -0.6459029 
LogD (pH = 7.4) 1.01875  Log P 1.4142702 
Molar Refractivity 119.4206 cm3 Polarizability 45.214745 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.04  LOG S -3.0 
Polar Surface Area 76.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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