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5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
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ChemBase ID:
320481
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Molecular Formular:
C23H27N3O4
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Molecular Mass:
409.47818
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Monoisotopic Mass:
409.20015636
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SMILES and InChIs
SMILES:
N1(C(=O)C2CN(C(=O)CC2)Cc2ncccc2)Cc2c(cc(c(c2)OC)OC)CC1
Canonical SMILES:
COc1cc2CN(CCc2cc1OC)C(=O)C1CCC(=O)N(C1)Cc1ccccn1
InChI:
InChI=1S/C23H27N3O4/c1-29-20-11-16-8-10-25(14-18(16)12-21(20)30-2)23(28)17-6-7-22(27)26(13-17)15-19-5-3-4-9-24-19/h3-5,9,11-12,17H,6-8,10,13-15H2,1-2H3
InChIKey:
LXUNNMSUBDHRQW-UHFFFAOYSA-N
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Cite this record
CBID:320481 http://www.chembase.cn/molecule-320481.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
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IUPAC Traditional name
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5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
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Synonyms
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5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-(2-pyridinylmethyl)-2-piperidinone
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
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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1.127302
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LogD (pH = 7.4)
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1.1447611
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Log P
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1.1449885
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Molar Refractivity
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112.2392 cm3
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Polarizability
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43.44058 Å3
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Polar Surface Area
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71.97 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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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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Log P
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0.59
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LOG S
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-2.06
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Polar Surface Area
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71.97 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent