2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione

C27H29N3O4S — CID 154689949

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCc4ccc(CN5CCCCC5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C27H29N3O4S/c31-23-12-11-21(25(32)28-23)30-26(33)20-5-4-6-22(24(20)27(30)34)35-16-13-18-7-9-19(10-8-18)17-29-14-2-1-3-15-29/h4-10,21H,1-3,11-17H2,(H,28,31,32)
InChIKeyUNPHQLQEHGLRDY-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.41
Rot. Bonds7

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione (PubChem CID 154689949) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
PubChem CID154689949
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCc4ccc(CN5CCCCC5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C27H29N3O4S/c31-23-12-11-21(25(32)28-23)30-26(33)20-5-4-6-22(24(20)27(30)34)35-16-13-18-7-9-19(10-8-18)17-29-14-2-1-3-15-29/h4-10,21H,1-3,11-17H2,(H,28,31,32)
InChIKeyUNPHQLQEHGLRDY-UHFFFAOYSA-N
XLogP3.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
CID 170002551
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
CID 175716595
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
CID 164762955
2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
CID 151932703
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159758570
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098397
4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829105

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione (CID 154689949) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCc4ccc(CN5CCCCC5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione?
The InChIKey is UNPHQLQEHGLRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-23-12-11-21(25(32)28-23)30-26(33)20-5-4-6-22(24(20)27(30)34)35-16-13-18-7-9-19(10-8-18)17-29-14-2-1-3-15-29/h4-10,21H,1-3,11-17H2,(H,28,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione has a molecular weight of 491.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione is sourced from PubChem (CID 154689949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).