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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C96H121FN12O13S — CID 158965660

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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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](CCCOCc2ccccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCOc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H40FN3O4.C32H39N3O4.C31H42N6O5S/c1-4-35-16-18-36(19-17-35)30-12-7-10-26-27(30)22-37(33(26)38)29(24-14-15-31(39-2)32(21-24)40-3)13-8-20-41-23-25-9-5-6-11-28(25)34;1-4-33-17-19-34(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/h5-7,9-12,14-15,21,29H,4,8,13,16-20,22-23H2,1-3H3;5-8,10-13,15-16,22,28H,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/t29-;28-;26-/m111/s1
InChIKeyJNDZMJWDNOXEMC-RMCPNYNTSA-N
MW1702.16 g/mol
LogP14.42
Rot. Bonds35

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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 158965660) has the molecular formula C96H121FN12O13S and a molecular weight of 1702.16 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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID158965660
Molecular FormulaC96H121FN12O13S
Molecular Weight1702.16 g/mol
Exact Mass1700.89
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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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](CCCOCc2ccccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCOc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H40FN3O4.C32H39N3O4.C31H42N6O5S/c1-4-35-16-18-36(19-17-35)30-12-7-10-26-27(30)22-37(33(26)38)29(24-14-15-31(39-2)32(21-24)40-3)13-8-20-41-23-25-9-5-6-11-28(25)34;1-4-33-17-19-34(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/h5-7,9-12,14-15,21,29H,4,8,13,16-20,22-23H2,1-3H3;5-8,10-13,15-16,22,28H,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/t29-;28-;26-/m111/s1
InChIKeyJNDZMJWDNOXEMC-RMCPNYNTSA-N
XLogP14.42
TPSA218.20 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001702.16
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

2-[(1R)-4-[(2-chlorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-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 160586285
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-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 175264068
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)-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-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
CID 58497136
2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25125765
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)isoindole-1,3-dione
CID 58295901
4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid
CID 162115463
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

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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 158965660) 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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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](CCCOCc2ccccc2F)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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is JNDZMJWDNOXEMC-RMCPNYNTSA-N. The full InChI is InChI=1S/C33H40FN3O4.C32H39N3O4.C31H42N6O5S/c1-4-35-16-18-36(19-17-35)30-12-7-10-26-27(30)22-37(33(26)38)29(24-14-15-31(39-2)32(21-24)40-3)13-8-20-41-23-25-9-5-6-11-28(25)34;1-4-33-17-19-34(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/h5-7,9-12,14-15,21,29H,4,8,13,16-20,22-23H2,1-3H3;5-8,10-13,15-16,22,28H,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/t29-;28-;26-/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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1702.16 g/mol, XLogP of 14.42, 35 rotatable bonds, 1 hydrogen bond donors, and 21 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-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158965660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).