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115388-32-4 molecular structure
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2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 128544
Molecular Formular: C23H27N3O3
Molecular Mass: 393.47878
Monoisotopic Mass: 393.20524174
SMILES and InChIs

SMILES:
O=C1c2ccccc2C(=O)N1CCCCN1CCN(CC1)c1ccccc1OC
Canonical SMILES:
COc1ccccc1N1CCN(CC1)CCCCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
InChIKey:
SJDOMIRMMUGQQK-UHFFFAOYSA-N

Cite this record

CBID:128544 http://www.chembase.cn/molecule-128544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}isoindole-1,3-dione
Synonyms
NAN-190
CAS Number
115388-32-4
PubChem SID
162222851
PubChem CID
4431
CHEMBL
8618
IUPHAR ligand ID
73
Wikipedia Title
NAN-190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia NAN-190 external link
PubChem 4431 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7249564  LogD (pH = 7.4) 2.4746983 
Log P 3.0936346  Molar Refractivity 114.7524 cm3
Polarizability 42.910168 Å3 Polar Surface Area 53.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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