8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione

C29H44N2O6 — CID 118083398

IUPAC8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(ccc(NC3CC(C)(C)NC(C)(C)C3)c2O)C1
InChIInChI=1S/C29H44N2O6/c1-17(34)10-24(35)22(16-33)19(8-9-32)11-18-12-20-6-7-23(27(37)26(20)25(36)13-18)30-21-14-28(2,3)31-29(4,5)15-21/h6-7,18-19,21-22,30-33,37H,8-16H2,1-5H3
InChIKeyKVPJDJSTLIMTSS-UHFFFAOYSA-N
MW516.68 g/mol
LogP3.40
Rot. Bonds11

About 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione

8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (PubChem CID 118083398) has the molecular formula C29H44N2O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.

Molecular Properties

Compound Name8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
PubChem CID118083398
Molecular FormulaC29H44N2O6
Molecular Weight516.68 g/mol
Exact Mass516.32
IUPAC Name8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(ccc(NC3CC(C)(C)NC(C)(C)C3)c2O)C1
InChIInChI=1S/C29H44N2O6/c1-17(34)10-24(35)22(16-33)19(8-9-32)11-18-12-20-6-7-23(27(37)26(20)25(36)13-18)30-21-14-28(2,3)31-29(4,5)15-21/h6-7,18-19,21-22,30-33,37H,8-16H2,1-5H3
InChIKeyKVPJDJSTLIMTSS-UHFFFAOYSA-N
XLogP3.40
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The IUPAC name of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (CID 118083398) is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.
What is the SMILES notation for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The canonical SMILES for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(ccc(NC3CC(C)(C)NC(C)(C)C3)c2O)C1.
What is the InChIKey of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The InChIKey is KVPJDJSTLIMTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O6/c1-17(34)10-24(35)22(16-33)19(8-9-32)11-18-12-20-6-7-23(27(37)26(20)25(36)13-18)30-21-14-28(2,3)31-29(4,5)15-21/h6-7,18-19,21-22,30-33,37H,8-16H2,1-5H3.
What are the key properties of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione has a molecular weight of 516.68 g/mol, XLogP of 3.40, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-4-oxo-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is sourced from PubChem (CID 118083398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).