ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate

C50H68N6O9P2S — CID 160766577

IUPACethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate
SMILESCC.CC.CC1(N2Cc3cc(C4CCN(P)CC4)ccc3C2=O)CCC(=O)NC1=O.Cc1ccc(S(=O)(=O)OC2=CCN(P)CC2)cc1.Cc1ccc2c(c1)CN(C1(C)CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H24N3O3P.C15H16N2O3.C12H16NO3PS.2C2H6/c1-19(7-4-16(23)20-18(19)25)22-11-14-10-13(2-3-15(14)17(22)24)12-5-8-21(26)9-6-12;1-9-3-4-11-10(7-9)8-17(13(11)19)15(2)6-5-12(18)16-14(15)20;1-10-2-4-12(5-3-10)18(14,15)16-11-6-8-13(17)9-7-11;2*1-2/h2-3,10,12H,4-9,11,26H2,1H3,(H,20,23,25);3-4,7H,5-6,8H2,1-2H3,(H,16,18,20);2-6H,7-9,17H2,1H3;2*1-2H3
InChIKeyRYTJZQYAQJROME-UHFFFAOYSA-N
MW991.14 g/mol
LogP7.09
Rot. Bonds6

About ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate

ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate (PubChem CID 160766577) has the molecular formula C50H68N6O9P2S and a molecular weight of 991.14 g/mol. Its IUPAC name is ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate
PubChem CID160766577
Molecular FormulaC50H68N6O9P2S
Molecular Weight991.14 g/mol
Exact Mass990.42
IUPAC Nameethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate
SMILESCC.CC.CC1(N2Cc3cc(C4CCN(P)CC4)ccc3C2=O)CCC(=O)NC1=O.Cc1ccc(S(=O)(=O)OC2=CCN(P)CC2)cc1.Cc1ccc2c(c1)CN(C1(C)CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H24N3O3P.C15H16N2O3.C12H16NO3PS.2C2H6/c1-19(7-4-16(23)20-18(19)25)22-11-14-10-13(2-3-15(14)17(22)24)12-5-8-21(26)9-6-12;1-9-3-4-11-10(7-9)8-17(13(11)19)15(2)6-5-12(18)16-14(15)20;1-10-2-4-12(5-3-10)18(14,15)16-11-6-8-13(17)9-7-11;2*1-2/h2-3,10,12H,4-9,11,26H2,1H3,(H,20,23,25);3-4,7H,5-6,8H2,1-2H3,(H,16,18,20);2-6H,7-9,17H2,1H3;2*1-2H3
InChIKeyRYTJZQYAQJROME-UHFFFAOYSA-N
XLogP7.09
TPSA182.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.14
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

ethane;methane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phosphane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 161311832
ethane;3-methyl-3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163268043
(3R)-3-methyl-3-[6-(1-methyl-5-phenylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075862
cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
3-methyl-3-(3-oxo-1,6,7,8-tetrahydropyrrolo[3,4-e]isoindol-2-yl)piperidine-2,6-dione
CID 164919881
1-[[2-(3-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-(4-pyridin-4-ylphenyl)urea
CID 91303118
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938673
3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177155729
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 18148740
tert-butyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172592088
ethane;5-methyl-2-(oxan-4-yl)-3H-isoindol-1-one
CID 145338817

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate (CID 160766577) is ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate is CC.CC.CC1(N2Cc3cc(C4CCN(P)CC4)ccc3C2=O)CCC(=O)NC1=O.Cc1ccc(S(=O)(=O)OC2=CCN(P)CC2)cc1.Cc1ccc2c(c1)CN(C1(C)CCC(=O)NC1=O)C2=O.
What is the InChIKey of ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is RYTJZQYAQJROME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N3O3P.C15H16N2O3.C12H16NO3PS.2C2H6/c1-19(7-4-16(23)20-18(19)25)22-11-14-10-13(2-3-15(14)17(22)24)12-5-8-21(26)9-6-12;1-9-3-4-11-10(7-9)8-17(13(11)19)15(2)6-5-12(18)16-14(15)20;1-10-2-4-12(5-3-10)18(14,15)16-11-6-8-13(17)9-7-11;2*1-2/h2-3,10,12H,4-9,11,26H2,1H3,(H,20,23,25);3-4,7H,5-6,8H2,1-2H3,(H,16,18,20);2-6H,7-9,17H2,1H3;2*1-2H3.
What are the key properties of ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate?
ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 991.14 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-methyl-3-[3-oxo-6-(1-phosphanylpiperidin-4-yl)-1H-isoindol-2-yl]piperidine-2,6-dione;(1-phosphanyl-3,6-dihydro-2H-pyridin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 160766577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).