3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol

C29H54N2O2 — CID 90856551

IUPAC3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCC(Cc1c(C(C)(CC)CC)c(O)n(C2CC(C)(C)NC(C)(C)C2)c1O)C(C)(CC)CC
InChIInChI=1S/C29H54N2O2/c1-12-20(28(10,13-2)14-3)17-22-23(29(11,15-4)16-5)25(33)31(24(22)32)21-18-26(6,7)30-27(8,9)19-21/h20-21,30,32-33H,12-19H2,1-11H3
InChIKeyOEPCVWSNWLWEDG-UHFFFAOYSA-N
MW462.76 g/mol
LogP7.85
Rot. Bonds10

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

3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (PubChem CID 90856551) has the molecular formula C29H54N2O2 and a molecular weight of 462.76 g/mol. Its IUPAC name is 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
PubChem CID90856551
Molecular FormulaC29H54N2O2
Molecular Weight462.76 g/mol
Exact Mass462.42
IUPAC Name3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol
SMILESCCC(Cc1c(C(C)(CC)CC)c(O)n(C2CC(C)(C)NC(C)(C)C2)c1O)C(C)(CC)CC
InChIInChI=1S/C29H54N2O2/c1-12-20(28(10,13-2)14-3)17-22-23(29(11,15-4)16-5)25(33)31(24(22)32)21-18-26(6,7)30-27(8,9)19-21/h20-21,30,32-33H,12-19H2,1-11H3
InChIKeyOEPCVWSNWLWEDG-UHFFFAOYSA-N
XLogP7.85
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 57.85
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-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The IUPAC name of 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol (CID 90856551) is 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The canonical SMILES for 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is CCC(Cc1c(C(C)(CC)CC)c(O)n(C2CC(C)(C)NC(C)(C)C2)c1O)C(C)(CC)CC.
What is the InChIKey of 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
The InChIKey is OEPCVWSNWLWEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O2/c1-12-20(28(10,13-2)14-3)17-22-23(29(11,15-4)16-5)25(33)31(24(22)32)21-18-26(6,7)30-27(8,9)19-21/h20-21,30,32-33H,12-19H2,1-11H3.
What are the key properties of 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol?
3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol has a molecular weight of 462.76 g/mol, XLogP of 7.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diethyl-3-methylpentyl)-4-(3-methylpentan-3-yl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrole-2,5-diol is sourced from PubChem (CID 90856551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).