2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione

C26H34N4O6 — CID 166426985

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione
SMILESC[C@H]1COCCN1C(=O)CCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C26H34N4O6/c1-17-16-36-15-14-29(17)22(32)10-5-3-2-4-6-13-27-19-9-7-8-18-23(19)26(35)30(25(18)34)20-11-12-21(31)28-24(20)33/h7-9,17,20,27H,2-6,10-16H2,1H3,(H,28,31,33)/t17-,20?/m0/s1
InChIKeyNJYKBKYJFNTJSK-DIMJTDRSSA-N
MW498.58 g/mol
LogP2.09
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione (PubChem CID 166426985) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione
PubChem CID166426985
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione
SMILESC[C@H]1COCCN1C(=O)CCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C26H34N4O6/c1-17-16-36-15-14-29(17)22(32)10-5-3-2-4-6-13-27-19-9-7-8-18-23(19)26(35)30(25(18)34)20-11-12-21(31)28-24(20)33/h7-9,17,20,27H,2-6,10-16H2,1H3,(H,28,31,33)/t17-,20?/m0/s1
InChIKeyNJYKBKYJFNTJSK-DIMJTDRSSA-N
XLogP2.09
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 138534322
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate
CID 175547456
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl carbamate
CID 175555620
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl carbamate
CID 175445106
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate
CID 177044180

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione (CID 166426985) is 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione is C[C@H]1COCCN1C(=O)CCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione?
The InChIKey is NJYKBKYJFNTJSK-DIMJTDRSSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-17-16-36-15-14-29(17)22(32)10-5-3-2-4-6-13-27-19-9-7-8-18-23(19)26(35)30(25(18)34)20-11-12-21(31)28-24(20)33/h7-9,17,20,27H,2-6,10-16H2,1H3,(H,28,31,33)/t17-,20?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione has a molecular weight of 498.58 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[8-[(3S)-3-methylmorpholin-4-yl]-8-oxooctyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166426985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).