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3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

ChemBase ID: 866263
Molecular Formular: C22H32N4O2
Molecular Mass: 384.51508
Monoisotopic Mass: 384.25252628
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c2c(c1)cccc2C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
Canonical SMILES:
OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc2cccc(c2[nH]c1=O)C
InChI:
InChI=1S/C22H32N4O2/c1-16-4-3-5-17-10-18(22(28)23-21(16)17)11-26-13-19(20(14-26)15-27)12-25-8-6-24(2)7-9-25/h3-5,10,19-20,27H,6-9,11-15H2,1-2H3,(H,23,28)/t19-,20-/m1/s1
InChIKey:
POQYLESNQPIXEN-WOJBJXKFSA-N

Cite this record

CBID:866263 http://www.chembase.cn/molecule-866263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
IUPAC Traditional name
3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-8-methyl-1H-quinolin-2-one
Synonyms
3-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)-8-methylquinolin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66826116 external link Add to cart
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 13.690937  H Acceptors
H Donor LogD (pH = 5.5) -4.945406 
LogD (pH = 7.4) -1.7436569  Log P 0.83545506 
Molar Refractivity 116.0999 cm3 Polarizability 43.75942 Å3
Polar Surface Area 59.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.48  LOG S -2.41 
Polar Surface Area 62.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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