2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C40H48N4O3 — CID 25125765

IUPAC2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C40H48N4O3/c1-4-41-23-25-43(26-24-41)37-18-11-17-34-35(37)30-44(40(34)45)36(33-20-21-38(46-2)39(27-33)47-3)19-12-22-42(28-31-13-7-5-8-14-31)29-32-15-9-6-10-16-32/h5-11,13-18,20-21,27,36H,4,12,19,22-26,28-30H2,1-3H3/t36-/m1/s1
InChIKeyXBONCCQPJHIUNZ-PSXMRANNSA-N
MW632.85 g/mol
LogP7.03
Rot. Bonds14

About 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25125765) has the molecular formula C40H48N4O3 and a molecular weight of 632.85 g/mol. Its IUPAC name is 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25125765
Molecular FormulaC40H48N4O3
Molecular Weight632.85 g/mol
Exact Mass632.37
IUPAC Name2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C40H48N4O3/c1-4-41-23-25-43(26-24-41)37-18-11-17-34-35(37)30-44(40(34)45)36(33-20-21-38(46-2)39(27-33)47-3)19-12-22-42(28-31-13-7-5-8-14-31)29-32-15-9-6-10-16-32/h5-11,13-18,20-21,27,36H,4,12,19,22-26,28-30H2,1-3H3/t36-/m1/s1
InChIKeyXBONCCQPJHIUNZ-PSXMRANNSA-N
XLogP7.03
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 175264068
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid
CID 161285118
[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl] methanesulfonate;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 162133775
2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)
CID 159760641
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25127077
2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 74388970
2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 59868715
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
CID 25124732
2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate
CID 160632316
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(1-hydroxy-2-pyridinylidene)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 158368016
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295945
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
CID 44597070

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25125765) is 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is XBONCCQPJHIUNZ-PSXMRANNSA-N. The full InChI is InChI=1S/C40H48N4O3/c1-4-41-23-25-43(26-24-41)37-18-11-17-34-35(37)30-44(40(34)45)36(33-20-21-38(46-2)39(27-33)47-3)19-12-22-42(28-31-13-7-5-8-14-31)29-32-15-9-6-10-16-32/h5-11,13-18,20-21,27,36H,4,12,19,22-26,28-30H2,1-3H3/t36-/m1/s1.
What are the key properties of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 632.85 g/mol, XLogP of 7.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25125765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).