N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C93H119N15O12S — CID 157437004

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cnc(C)n2C)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ncccn2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCOc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C32H39N3O4.C31H42N6O5S.C30H38N6O3/c1-4-33-17-19-34(20-18-33)29-13-8-12-26-27(29)23-35(32(26)36)28(14-9-21-39-25-10-6-5-7-11-25)24-15-16-30(37-2)31(22-24)38-3;1-6-35-15-17-36(18-16-35)27-10-7-9-24-25(27)21-37(31(24)38)26(23-12-13-28(41-4)29(19-23)42-5)11-8-14-33-43(39,40)30-20-32-22(2)34(30)3;1-4-34-16-18-35(19-17-34)26-9-5-8-23-24(26)21-36(29(23)37)25(10-6-13-31-30-32-14-7-15-33-30)22-11-12-27(38-2)28(20-22)39-3/h5-8,10-13,15-16,22,28H,4,9,14,17-21,23H2,1-3H3;7,9-10,12-13,19-20,26,33H,6,8,11,14-18,21H2,1-5H3;5,7-9,11-12,14-15,20,25H,4,6,10,13,16-19,21H2,1-3H3,(H,31,32,33)/t28-;26-;25-/m111/s1
InChIKeyBRFNGOLOIBQJGU-ABQITZNNSA-N
MW1671.13 g/mol
LogP12.97
Rot. Bonds34

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 157437004) has the molecular formula C93H119N15O12S and a molecular weight of 1671.13 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID157437004
Molecular FormulaC93H119N15O12S
Molecular Weight1671.13 g/mol
Exact Mass1669.89
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cnc(C)n2C)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ncccn2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCOc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C32H39N3O4.C31H42N6O5S.C30H38N6O3/c1-4-33-17-19-34(20-18-33)29-13-8-12-26-27(29)23-35(32(26)36)28(14-9-21-39-25-10-6-5-7-11-25)24-15-16-30(37-2)31(22-24)38-3;1-6-35-15-17-36(18-16-35)27-10-7-9-24-25(27)21-37(31(24)38)26(23-12-13-28(41-4)29(19-23)42-5)11-8-14-33-43(39,40)30-20-32-22(2)34(30)3;1-4-34-16-18-35(19-17-34)26-9-5-8-23-24(26)21-36(29(23)37)25(10-6-13-31-30-32-14-7-15-33-30)22-11-12-27(38-2)28(20-22)39-3/h5-8,10-13,15-16,22,28H,4,9,14,17-21,23H2,1-3H3;7,9-10,12-13,19-20,26,33H,6,8,11,14-18,21H2,1-5H3;5,7-9,11-12,14-15,20,25H,4,6,10,13,16-19,21H2,1-3H3,(H,31,32,33)/t28-;26-;25-/m111/s1
InChIKeyBRFNGOLOIBQJGU-ABQITZNNSA-N
XLogP12.97
TPSA246.78 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.13
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597068
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1,3-dioxoisoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597069
(R)-N-(4-(3,4-dimethoxyphenyl)-4-(4-(4-ethylpiperazin-1-yl)-1-oxoisoindolin-2-yl)butyl)-1H-imidazole-4-sulfonamide
CID 45487731
1H-Imidazole-4-sulfonamide, N-((4R)-4-(3,4-dimethoxyphenyl)-4-(4-(4-ethyl-1-piperazinyl)-1,3-dihydro-1-oxo-2H-isoindol-2-yl)butyl)-1,2-dimethyl-
CID 25126425
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 159067542
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 161110360
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 23627952
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 25123421
2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25123753
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
CID 25124079
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 25124399
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295879

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 157437004) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2cnc(C)n2C)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNc2ncccn2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCOc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is BRFNGOLOIBQJGU-ABQITZNNSA-N. The full InChI is InChI=1S/C32H39N3O4.C31H42N6O5S.C30H38N6O3/c1-4-33-17-19-34(20-18-33)29-13-8-12-26-27(29)23-35(32(26)36)28(14-9-21-39-25-10-6-5-7-11-25)24-15-16-30(37-2)31(22-24)38-3;1-6-35-15-17-36(18-16-35)27-10-7-9-24-25(27)21-37(31(24)38)26(23-12-13-28(41-4)29(19-23)42-5)11-8-14-33-43(39,40)30-20-32-22(2)34(30)3;1-4-34-16-18-35(19-17-34)26-9-5-8-23-24(26)21-36(29(23)37)25(10-6-13-31-30-32-14-7-15-33-30)22-11-12-27(38-2)28(20-22)39-3/h5-8,10-13,15-16,22,28H,4,9,14,17-21,23H2,1-3H3;7,9-10,12-13,19-20,26,33H,6,8,11,14-18,21H2,1-5H3;5,7-9,11-12,14-15,20,25H,4,6,10,13,16-19,21H2,1-3H3,(H,31,32,33)/t28-;26-;25-/m111/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1671.13 g/mol, XLogP of 12.97, 34 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 157437004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).