[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C25H33N3O6 — CID 59347249

IUPAC[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCC1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1OC(=O)CCC(=O)NC
InChIInChI=1S/C25H33N3O6/c1-3-17-15-27(16-20(17)34-23(31)13-12-21(29)26-2)22(30)11-5-4-8-14-28-24(32)18-9-6-7-10-19(18)25(28)33/h6-7,9-10,17,20H,3-5,8,11-16H2,1-2H3,(H,26,29)
InChIKeyBGJJCJQKXZYIMQ-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.15
Rot. Bonds11

About [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 59347249) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID59347249
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCC1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1OC(=O)CCC(=O)NC
InChIInChI=1S/C25H33N3O6/c1-3-17-15-27(16-20(17)34-23(31)13-12-21(29)26-2)22(30)11-5-4-8-14-28-24(32)18-9-6-7-10-19(18)25(28)33/h6-7,9-10,17,20H,3-5,8,11-16H2,1-2H3,(H,26,29)
InChIKeyBGJJCJQKXZYIMQ-UHFFFAOYSA-N
XLogP2.15
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
CID 146254122
[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoinden-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;3-[[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 159676617
2-[6-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 90593040
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060

Frequently Asked Questions

What is the IUPAC name of [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 59347249) is [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CCC1CN(C(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1OC(=O)CCC(=O)NC.
What is the InChIKey of [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is BGJJCJQKXZYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-3-17-15-27(16-20(17)34-23(31)13-12-21(29)26-2)22(30)11-5-4-8-14-28-24(32)18-9-6-7-10-19(18)25(28)33/h6-7,9-10,17,20H,3-5,8,11-16H2,1-2H3,(H,26,29).
What are the key properties of [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
[1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 471.55 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-4-ethylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 59347249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).