[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate

C23H25N6O5S- — CID 166761177

IUPAC[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate
SMILESNc1cc(N2CCN(CS(=O)[O-])CC2)cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C23H26N6O5S/c24-20-11-16(28-7-5-27(6-8-28)13-35(33)34)10-18(25-20)14-1-2-17-15(9-14)12-29(23(17)32)19-3-4-21(30)26-22(19)31/h1-2,9-11,19H,3-8,12-13H2,(H2,24,25)(H,33,34)(H,26,30,31)/p-1
InChIKeyBLPZXJBDBZGVAU-UHFFFAOYSA-M
MW497.56 g/mol
LogP0.05
Rot. Bonds5

About [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate

[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate (PubChem CID 166761177) has the molecular formula C23H25N6O5S- and a molecular weight of 497.56 g/mol. Its IUPAC name is [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate
PubChem CID166761177
Molecular FormulaC23H25N6O5S-
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC Name[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate
SMILESNc1cc(N2CCN(CS(=O)[O-])CC2)cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1
InChIInChI=1S/C23H26N6O5S/c24-20-11-16(28-7-5-27(6-8-28)13-35(33)34)10-18(25-20)14-1-2-17-15(9-14)12-29(23(17)32)19-3-4-21(30)26-22(19)31/h1-2,9-11,19H,3-8,12-13H2,(H2,24,25)(H,33,34)(H,26,30,31)/p-1
InChIKeyBLPZXJBDBZGVAU-UHFFFAOYSA-M
XLogP0.05
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
CID 174189129
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-[3-amino-7-[(4-hydroxypiperidin-1-yl)methyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206680
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
3-[6-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077066
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
3-[3-oxo-6-[1-propan-2-yl-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169206296
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate?
The IUPAC name of [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate (CID 166761177) is [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate.
What is the SMILES notation for [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate?
The canonical SMILES for [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate is Nc1cc(N2CCN(CS(=O)[O-])CC2)cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n1.
What is the InChIKey of [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate?
The InChIKey is BLPZXJBDBZGVAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26N6O5S/c24-20-11-16(28-7-5-27(6-8-28)13-35(33)34)10-18(25-20)14-1-2-17-15(9-14)12-29(23(17)32)19-3-4-21(30)26-22(19)31/h1-2,9-11,19H,3-8,12-13H2,(H2,24,25)(H,33,34)(H,26,30,31)/p-1.
What are the key properties of [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate?
[4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate has a molecular weight of 497.56 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 166761177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).