3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H37N3O3S — CID 165003238

IUPAC3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(CCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C
InChIInChI=1S/C26H37N3O3S/c1-18-15-28(16-19(18)2)13-6-4-3-5-7-14-33-23-10-8-9-20-21(23)17-29(26(20)32)22-11-12-24(30)27-25(22)31/h8-10,18-19,22H,3-7,11-17H2,1-2H3,(H,27,30,31)/t18-,19-,22?/m1/s1
InChIKeyIOOAEAXRSOGKIA-IERKJGKXSA-N
MW471.67 g/mol
LogP4.08
Rot. Bonds10

About 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165003238) has the molecular formula C26H37N3O3S and a molecular weight of 471.67 g/mol. Its IUPAC name is 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165003238
Molecular FormulaC26H37N3O3S
Molecular Weight471.67 g/mol
Exact Mass471.26
IUPAC Name3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(CCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C
InChIInChI=1S/C26H37N3O3S/c1-18-15-28(16-19(18)2)13-6-4-3-5-7-14-33-23-10-8-9-20-21(23)17-29(26(20)32)22-11-12-24(30)27-25(22)31/h8-10,18-19,22H,3-7,11-17H2,1-2H3,(H,27,30,31)/t18-,19-,22?/m1/s1
InChIKeyIOOAEAXRSOGKIA-IERKJGKXSA-N
XLogP4.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128
3-[7-(10-morpholin-4-yldecylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689403
3-[7-[8-(4,4-difluoropiperidin-1-yl)octylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689942
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-[7-[(4,4-dimethylcyclohexyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689843
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165003238) is 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(CCCCCCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C.
What is the InChIKey of 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IOOAEAXRSOGKIA-IERKJGKXSA-N. The full InChI is InChI=1S/C26H37N3O3S/c1-18-15-28(16-19(18)2)13-6-4-3-5-7-14-33-23-10-8-9-20-21(23)17-29(26(20)32)22-11-12-24(30)27-25(22)31/h8-10,18-19,22H,3-7,11-17H2,1-2H3,(H,27,30,31)/t18-,19-,22?/m1/s1.
What are the key properties of 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 471.67 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165003238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).