2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione

C26H36N4O4S — CID 175716645

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCCCCCCCCN4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C26H36N4O4S/c31-22-12-11-20(24(32)28-22)30-25(33)19-9-8-10-21(23(19)26(30)34)35-18-7-5-3-1-2-4-6-15-29-16-13-27-14-17-29/h8-10,20,27H,1-7,11-18H2,(H,28,31,32)
InChIKeyBKWUDKJHTRQBTJ-UHFFFAOYSA-N
MW500.67 g/mol
LogP2.82
Rot. Bonds12

About 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione (PubChem CID 175716645) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
PubChem CID175716645
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCCCCCCCCN4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C26H36N4O4S/c31-22-12-11-20(24(32)28-22)30-25(33)19-9-8-10-21(23(19)26(30)34)35-18-7-5-3-1-2-4-6-15-29-16-13-27-14-17-29/h8-10,20,27H,1-7,11-18H2,(H,28,31,32)
InChIKeyBKWUDKJHTRQBTJ-UHFFFAOYSA-N
XLogP2.82
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 52.82
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'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
CID 175716595
2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
CID 164762955
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098397
2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
CID 151932703
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
CID 155673288
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 150346621
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292487
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 155292499
2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-piperazin-1-ylethoxy)ethoxy]isoindole-1,3-dione;dihydrochloride
CID 155292496
2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
CID 169150157

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione (CID 175716645) is 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCCCCCCCCN4CCNCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione?
The InChIKey is BKWUDKJHTRQBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c31-22-12-11-20(24(32)28-22)30-25(33)19-9-8-10-21(23(19)26(30)34)35-18-7-5-3-1-2-4-6-15-29-16-13-27-14-17-29/h8-10,20,27H,1-7,11-18H2,(H,28,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione has a molecular weight of 500.67 g/mol, XLogP of 2.82, 12 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-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 175716645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).