2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate

C21H25N3O10S — CID 175467968

IUPAC2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(OC(CCOCCOS(C)(=O)=O)C(N)=O)c3C2=O)C1=O
InChIInChI=1S/C21H25N3O10S/c1-23-16(25)7-6-13(20(23)28)24-19(27)12-4-3-5-14(17(12)21(24)29)34-15(18(22)26)8-9-32-10-11-33-35(2,30)31/h3-5,13,15H,6-11H2,1-2H3,(H2,22,26)
InChIKeyNGDNZOXOGYSIOD-UHFFFAOYSA-N
MW511.51 g/mol
LogP-0.95
Rot. Bonds11

About 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate

2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate (PubChem CID 175467968) has the molecular formula C21H25N3O10S and a molecular weight of 511.51 g/mol. Its IUPAC name is 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate
PubChem CID175467968
Molecular FormulaC21H25N3O10S
Molecular Weight511.51 g/mol
Exact Mass511.13
IUPAC Name2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(OC(CCOCCOS(C)(=O)=O)C(N)=O)c3C2=O)C1=O
InChIInChI=1S/C21H25N3O10S/c1-23-16(25)7-6-13(20(23)28)24-19(27)12-4-3-5-14(17(12)21(24)29)34-15(18(22)26)8-9-32-10-11-33-35(2,30)31/h3-5,13,15H,6-11H2,1-2H3,(H2,22,26)
InChIKeyNGDNZOXOGYSIOD-UHFFFAOYSA-N
XLogP-0.95
TPSA179.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 142650795
3-[2-[2-[2-[2-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 146161296
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-propan-2-ylisoindole-1,3-dione
CID 170640142
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-(propan-2-ylamino)isoindole-1,3-dione
CID 162432126
4-[2-[2-[2-(4-aminopiperidin-1-yl)ethoxy]ethoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156865742
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyheptanoic acid
CID 172633469
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl] N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 153375511
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
CID 69247962

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate (CID 175467968) is 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate is CN1C(=O)CCC(N2C(=O)c3cccc(OC(CCOCCOS(C)(=O)=O)C(N)=O)c3C2=O)C1=O.
What is the InChIKey of 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate?
The InChIKey is NGDNZOXOGYSIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O10S/c1-23-16(25)7-6-13(20(23)28)24-19(27)12-4-3-5-14(17(12)21(24)29)34-15(18(22)26)8-9-32-10-11-33-35(2,30)31/h3-5,13,15H,6-11H2,1-2H3,(H2,22,26).
What are the key properties of 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate?
2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate has a molecular weight of 511.51 g/mol, XLogP of -0.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-4-oxobutoxy]ethyl methanesulfonate is sourced from PubChem (CID 175467968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).