3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol

C28H52N2O2 — CID 91109881

IUPAC3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCC(C)(CC)c1c(CC(C)C(C)(CC)CC)c(O)n(C2CC(C)(C)NC(C)(C)C2)c1O
InChIInChI=1S/C28H52N2O2/c1-12-27(10,13-2)19(5)16-21-22(28(11,14-3)15-4)24(32)30(23(21)31)20-17-25(6,7)29-26(8,9)18-20/h19-20,29,31-32H,12-18H2,1-11H3
InChIKeyIRTPQBFRVZWKFM-UHFFFAOYSA-N
MW448.74 g/mol
LogP7.46
Rot. Bonds9

About 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol

3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (PubChem CID 91109881) has the molecular formula C28H52N2O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
PubChem CID91109881
Molecular FormulaC28H52N2O2
Molecular Weight448.74 g/mol
Exact Mass448.40
IUPAC Name3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCC(C)(CC)c1c(CC(C)C(C)(CC)CC)c(O)n(C2CC(C)(C)NC(C)(C)C2)c1O
InChIInChI=1S/C28H52N2O2/c1-12-27(10,13-2)19(5)16-21-22(28(11,14-3)15-4)24(32)30(23(21)31)20-17-25(6,7)29-26(8,9)18-20/h19-20,29,31-32H,12-18H2,1-11H3
InChIKeyIRTPQBFRVZWKFM-UHFFFAOYSA-N
XLogP7.46
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-Dodecan-3-yl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53721464
3-Dodecyl-1-(2,2,4,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53782063
3-Dodecyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53845415
18-Methyl-18-azabicyclo[14.3.0]nonadeca-1(19),16-diene-17,19-diol
CID 53928667
1-[4-(3-Dodecan-3-yl-2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
CID 53933610
1,8,8-Trimethyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 53934093
3-Dodecyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 53934867
1-Dodecyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
CID 54000445
2-Piperidin-4-yl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54003653
5-Methyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5-dihydroisoindole-1,3-diol
CID 54198545
1,11,11-Trimethyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54239868
4-Methyl-2-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54309082

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The IUPAC name of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (CID 91109881) is 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is CCC(C)(CC)c1c(CC(C)C(C)(CC)CC)c(O)n(C2CC(C)(C)NC(C)(C)C2)c1O.
What is the InChIKey of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The InChIKey is IRTPQBFRVZWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O2/c1-12-27(10,13-2)19(5)16-21-22(28(11,14-3)15-4)24(32)30(23(21)31)20-17-25(6,7)29-26(8,9)18-20/h19-20,29,31-32H,12-18H2,1-11H3.
What are the key properties of 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol has a molecular weight of 448.74 g/mol, XLogP of 7.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,3-dimethylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is sourced from PubChem (CID 91109881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).