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3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
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ChemBase ID:
320921
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Molecular Formular:
C28H27N5O4
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Molecular Mass:
497.54508
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Monoisotopic Mass:
497.20630437
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SMILES and InChIs
SMILES:
c1(c2n(c(=O)cc1OC)CCN(C(=O)c1nc3n(c1)cccc3)CC2)C(=O)N1Cc2c(CC1)cccc2
Canonical SMILES:
COc1cc(=O)n2c(c1C(=O)N1CCc3c(C1)cccc3)CCN(CC2)C(=O)c1nc2n(c1)cccc2
InChI:
InChI=1S/C28H27N5O4/c1-37-23-16-25(34)33-15-14-30(27(35)21-18-31-11-5-4-8-24(31)29-21)13-10-22(33)26(23)28(36)32-12-9-19-6-2-3-7-20(19)17-32/h2-8,11,16,18H,9-10,12-15,17H2,1H3
InChIKey:
NHWOAMUGGXXTTR-UHFFFAOYSA-N
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Cite this record
CBID:320921 http://www.chembase.cn/molecule-320921.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-10-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
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IUPAC Traditional name
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10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-{imidazo[1,2-a]pyridine-2-carbonyl}-9-methoxy-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
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Synonyms
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10-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-3-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-9-methoxy-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one
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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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0.7952545
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LogD (pH = 7.4)
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0.7996868
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Log P
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0.7997436
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Molar Refractivity
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141.5566 cm3
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Polarizability
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51.961365 Å3
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Polar Surface Area
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87.46 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.66
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LOG S
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-4.74
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Polar Surface Area
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89.15 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent