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2-(naphthalen-1-ylmethyl)-4-{4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 321378
Molecular Formular: C35H32N4O4
Molecular Mass: 572.65298
Monoisotopic Mass: 572.24235552
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CN2C(=O)CC(C2)c2ccccc2)CC1)Cc1c2c(ccc1)cccc2
Canonical SMILES:
O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)CN1CC(CC1=O)c1ccccc1
InChI:
InChI=1S/C35H32N4O4/c40-31-20-27(24-8-2-1-3-9-24)21-38(31)23-32(41)37-18-16-36(17-19-37)30-15-7-14-29-33(30)35(43)39(34(29)42)22-26-12-6-11-25-10-4-5-13-28(25)26/h1-15,27H,16-23H2
InChIKey:
ZHHAPYYYFWRYTL-UHFFFAOYSA-N

Cite this record

CBID:321378 http://www.chembase.cn/molecule-321378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-1-ylmethyl)-4-{4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(naphthalen-1-ylmethyl)-4-{4-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
Synonyms
2-(1-naphthylmethyl)-4-{4-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11141423 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 19.452463  H Acceptors
H Donor LogD (pH = 5.5) 3.6572783 
LogD (pH = 7.4) 3.6572793  Log P 3.6572793 
Molar Refractivity 165.1863 cm3 Polarizability 63.16998 Å3
Polar Surface Area 81.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.75  LOG S -5.97 
Polar Surface Area 81.24 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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