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

C31H43N3O3S — CID 154689763

IUPAC1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1c2cccc(SCCCCCCCNCC34CC5CC(CC(C5)C3)C4)c2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C31H43N3O3S/c35-28-10-7-11-29(36)34(28)33-20-26-25(30(33)37)8-6-9-27(26)38-13-5-3-1-2-4-12-32-21-31-17-22-14-23(18-31)16-24(15-22)19-31/h6,8-9,22-24,32H,1-5,7,10-21H2
InChIKeyKGJPLYFVAJVLMY-UHFFFAOYSA-N
MW537.77 g/mol
LogP5.95
Rot. Bonds12

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

1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689763) has the molecular formula C31H43N3O3S and a molecular weight of 537.77 g/mol. Its IUPAC name is 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689763
Molecular FormulaC31H43N3O3S
Molecular Weight537.77 g/mol
Exact Mass537.30
IUPAC Name1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1c2cccc(SCCCCCCCNCC34CC5CC(CC(C5)C3)C4)c2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C31H43N3O3S/c35-28-10-7-11-29(36)34(28)33-20-26-25(30(33)37)8-6-9-27(26)38-13-5-3-1-2-4-12-32-21-31-17-22-14-23(18-31)16-24(15-22)19-31/h6,8-9,22-24,32H,1-5,7,10-21H2
InChIKeyKGJPLYFVAJVLMY-UHFFFAOYSA-N
XLogP5.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689763) is 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1c2cccc(SCCCCCCCNCC34CC5CC(CC(C5)C3)C4)c2CN1N1C(=O)CCCC1=O.
What is the InChIKey of 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KGJPLYFVAJVLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3S/c35-28-10-7-11-29(36)34(28)33-20-26-25(30(33)37)8-6-9-27(26)38-13-5-3-1-2-4-12-32-21-31-17-22-14-23(18-31)16-24(15-22)19-31/h6,8-9,22-24,32H,1-5,7,10-21H2.
What are the key properties of 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 537.77 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[7-(1-adamantylmethylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).