2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one

C103H130N13O12S+ — CID 158350190

IUPAC2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C41H51N4O3.C32H44N6O5S.C30H35N3O4/c1-5-45(2)26-24-43(25-27-45)38-19-12-18-35-36(38)31-44(41(35)46)37(34-21-22-39(47-3)40(28-34)48-4)20-13-23-42(29-32-14-8-6-9-15-32)30-33-16-10-7-11-17-33;1-7-36-16-18-37(19-17-36)28-11-8-10-25-26(28)21-38(32(25)39)27(24-13-14-29(42-5)30(20-24)43-6)12-9-15-35(4)44(40,41)31-22-34(3)23(2)33-31;1-35-28-14-13-22(20-29(28)36-2)26(12-7-19-37-23-8-4-3-5-9-23)33-21-25-24(30(33)34)10-6-11-27(25)32-17-15-31-16-18-32/h6-12,14-19,21-22,28,37H,5,13,20,23-27,29-31H2,1-4H3;8,10-11,13-14,20,22,27H,7,9,12,15-19,21H2,1-6H3;3-6,8-11,13-14,20,26,31H,7,12,15-19,21H2,1-2H3/q+1;;/t37-;27-;26-/m111/s1
InChIKeyGSFFZUMADKIRLB-BQBJOHSKSA-N
MW1774.32 g/mol
LogP15.53
Rot. Bonds36

About 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-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;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;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one (PubChem CID 158350190) has the molecular formula C103H130N13O12S+ and a molecular weight of 1774.32 g/mol. Its IUPAC name is 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one
PubChem CID158350190
Molecular FormulaC103H130N13O12S+
Molecular Weight1774.32 g/mol
Exact Mass1772.97
IUPAC Name2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C41H51N4O3.C32H44N6O5S.C30H35N3O4/c1-5-45(2)26-24-43(25-27-45)38-19-12-18-35-36(38)31-44(41(35)46)37(34-21-22-39(47-3)40(28-34)48-4)20-13-23-42(29-32-14-8-6-9-15-32)30-33-16-10-7-11-17-33;1-7-36-16-18-37(19-17-36)28-11-8-10-25-26(28)21-38(32(25)39)27(24-13-14-29(42-5)30(20-24)43-6)12-9-15-35(4)44(40,41)31-22-34(3)23(2)33-31;1-35-28-14-13-22(20-29(28)36-2)26(12-7-19-37-23-8-4-3-5-9-23)33-21-25-24(30(33)34)10-6-11-27(25)32-17-15-31-16-18-32/h6-12,14-19,21-22,28,37H,5,13,20,23-27,29-31H2,1-4H3;8,10-11,13-14,20,22,27H,7,9,12,15-19,21H2,1-6H3;3-6,8-11,13-14,20,26,31H,7,12,15-19,21H2,1-2H3/q+1;;/t37-;27-;26-/m111/s1
InChIKeyGSFFZUMADKIRLB-BQBJOHSKSA-N
XLogP15.53
TPSA208.97 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.32
LogP ≤ 515.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-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
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
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295904
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide
CID 58296039

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one (CID 158350190) is 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cn(C)c(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.
What is the InChIKey of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The InChIKey is GSFFZUMADKIRLB-BQBJOHSKSA-N. The full InChI is InChI=1S/C41H51N4O3.C32H44N6O5S.C30H35N3O4/c1-5-45(2)26-24-43(25-27-45)38-19-12-18-35-36(38)31-44(41(35)46)37(34-21-22-39(47-3)40(28-34)48-4)20-13-23-42(29-32-14-8-6-9-15-32)30-33-16-10-7-11-17-33;1-7-36-16-18-37(19-17-36)28-11-8-10-25-26(28)21-38(32(25)39)27(24-13-14-29(42-5)30(20-24)43-6)12-9-15-35(4)44(40,41)31-22-34(3)23(2)33-31;1-35-28-14-13-22(20-29(28)36-2)26(12-7-19-37-23-8-4-3-5-9-23)33-21-25-24(30(33)34)10-6-11-27(25)32-17-15-31-16-18-32/h6-12,14-19,21-22,28,37H,5,13,20,23-27,29-31H2,1-4H3;8,10-11,13-14,20,22,27H,7,9,12,15-19,21H2,1-6H3;3-6,8-11,13-14,20,26,31H,7,12,15-19,21H2,1-2H3/q+1;;/t37-;27-;26-/m111/s1.
What are the key properties of 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-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;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;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one has a molecular weight of 1774.32 g/mol, XLogP of 15.53, 36 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-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]-N,1,2-trimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperazin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 158350190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).