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

C36H42N6O6S — CID 58295879

IUPACN-[(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
SMILESCOc1ccc([C@@H](CCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H42N6O6S/c1-24(26-10-7-6-8-11-26)40-18-20-41(21-19-40)30-13-9-12-28-34(30)36(44)42(35(28)43)29(27-14-15-31(47-4)32(22-27)48-5)16-17-37-49(45,46)33-23-39(3)25(2)38-33/h6-15,22-24,29,37H,16-21H2,1-5H3/t24-,29-/m1/s1
InChIKeyUVHUUMCAWKERPS-FUFSCUOVSA-N
MW686.84 g/mol
LogP4.33
Rot. Bonds12

About 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

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 (PubChem CID 58295879) has the molecular formula C36H42N6O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58295879
Molecular FormulaC36H42N6O6S
Molecular Weight686.84 g/mol
Exact Mass686.29
IUPAC NameN-[(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
SMILESCOc1ccc([C@@H](CCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H42N6O6S/c1-24(26-10-7-6-8-11-26)40-18-20-41(21-19-40)30-13-9-12-28-34(30)36(44)42(35(28)43)29(27-14-15-31(47-4)32(22-27)48-5)16-17-37-49(45,46)33-23-39(3)25(2)38-33/h6-15,22-24,29,37H,16-21H2,1-5H3/t24-,29-/m1/s1
InChIKeyUVHUUMCAWKERPS-FUFSCUOVSA-N
XLogP4.33
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H](CCNS(=O)(=O)c2cn(C)c(C)n2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 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?
The InChIKey is UVHUUMCAWKERPS-FUFSCUOVSA-N. The full InChI is InChI=1S/C36H42N6O6S/c1-24(26-10-7-6-8-11-26)40-18-20-41(21-19-40)30-13-9-12-28-34(30)36(44)42(35(28)43)29(27-14-15-31(47-4)32(22-27)48-5)16-17-37-49(45,46)33-23-39(3)25(2)38-33/h6-15,22-24,29,37H,16-21H2,1-5H3/t24-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 686.84 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).