3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane

C28H35FN4O10 — CID 145070482

IUPAC3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane
SMILESCC.CC1(O)c2c(OC(O)(O)c3cc(C(O)(O)N4CCOCC4)ccc3F)cccc2C(=O)N1C1(N)CCC(=O)NC1=O
InChIInChI=1S/C26H29FN4O10.C2H6/c1-23(35)20-15(21(33)31(23)24(28)8-7-19(32)29-22(24)34)3-2-4-18(20)41-26(38,39)16-13-14(5-6-17(16)27)25(36,37)30-9-11-40-12-10-30;1-2/h2-6,13,35-39H,7-12,28H2,1H3,(H,29,32,34);1-2H3
InChIKeyQUVMEIXFKZYPRM-UHFFFAOYSA-N
MW606.60 g/mol
LogP-0.83
Rot. Bonds6

About 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane

3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane (PubChem CID 145070482) has the molecular formula C28H35FN4O10 and a molecular weight of 606.60 g/mol. Its IUPAC name is 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane.

Molecular Properties

Compound Name3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane
PubChem CID145070482
Molecular FormulaC28H35FN4O10
Molecular Weight606.60 g/mol
Exact Mass606.23
IUPAC Name3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane
SMILESCC.CC1(O)c2c(OC(O)(O)c3cc(C(O)(O)N4CCOCC4)ccc3F)cccc2C(=O)N1C1(N)CCC(=O)NC1=O
InChIInChI=1S/C26H29FN4O10.C2H6/c1-23(35)20-15(21(33)31(23)24(28)8-7-19(32)29-22(24)34)3-2-4-18(20)41-26(38,39)16-13-14(5-6-17(16)27)25(36,37)30-9-11-40-12-10-30;1-2/h2-6,13,35-39H,7-12,28H2,1H3,(H,29,32,34);1-2H3
InChIKeyQUVMEIXFKZYPRM-UHFFFAOYSA-N
XLogP-0.83
TPSA215.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 5-0.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane?
The IUPAC name of 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane (CID 145070482) is 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane.
What is the SMILES notation for 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane?
The canonical SMILES for 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane is CC.CC1(O)c2c(OC(O)(O)c3cc(C(O)(O)N4CCOCC4)ccc3F)cccc2C(=O)N1C1(N)CCC(=O)NC1=O.
What is the InChIKey of 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane?
The InChIKey is QUVMEIXFKZYPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O10.C2H6/c1-23(35)20-15(21(33)31(23)24(28)8-7-19(32)29-22(24)34)3-2-4-18(20)41-26(38,39)16-13-14(5-6-17(16)27)25(36,37)30-9-11-40-12-10-30;1-2/h2-6,13,35-39H,7-12,28H2,1H3,(H,29,32,34);1-2H3.
What are the key properties of 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane?
3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane has a molecular weight of 606.60 g/mol, XLogP of -0.83, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[7-[[5-[dihydroxy(morpholin-4-yl)methyl]-2-fluorophenyl]-dihydroxymethoxy]-1-hydroxy-1-methyl-3-oxoisoindol-2-yl]piperidine-2,6-dione;ethane is sourced from PubChem (CID 145070482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).