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2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 321424
Molecular Formular: C35H40N4O5
Molecular Mass: 596.7159
Monoisotopic Mass: 596.2998704
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(ccc(c3)C)C)CC2)CC1)Cc1c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1cc(C)ccc1C
InChI:
InChI=1S/C35H40N4O5/c1-23-8-9-24(2)30(20-23)37-16-18-38(19-17-37)33(40)25-12-14-36(15-13-25)29-7-5-6-28-32(29)35(42)39(34(28)41)22-26-10-11-27(43-3)21-31(26)44-4/h5-11,20-21,25H,12-19,22H2,1-4H3
InChIKey:
VATTZPBDJHUACR-UHFFFAOYSA-N

Cite this record

CBID:321424 http://www.chembase.cn/molecule-321424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-[(2,4-dimethoxyphenyl)methyl]-4-{4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
Synonyms
2-(2,4-dimethoxybenzyl)-4-(4-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-1H-isoindole-1,3(2H)-dione

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11149335 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)
H Acceptors H Donor
LogD (pH = 5.5) 4.904781  LogD (pH = 7.4) 4.9127736 
Log P 4.912876  Molar Refractivity 172.8076 cm3
Polarizability 64.17397 Å3 Polar Surface Area 82.63 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.76  LOG S -7.09 
Polar Surface Area 82.63 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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