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

C23H33NO6 — CID 118083389

IUPAC6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(CN(C)C)c2C1
InChIInChI=1S/C23H33NO6/c1-14(27)8-21(29)19(13-26)16(6-7-25)9-15-10-18-17(12-24(2)3)4-5-20(28)23(18)22(30)11-15/h4-5,15-16,19,25-26,28H,6-13H2,1-3H3
InChIKeyXUYMXECNMRJQIU-UHFFFAOYSA-N
MW419.52 g/mol
LogP1.74
Rot. Bonds11

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

6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (PubChem CID 118083389) has the molecular formula C23H33NO6 and a molecular weight of 419.52 g/mol. Its IUPAC name is 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.

Molecular Properties

Compound Name6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
PubChem CID118083389
Molecular FormulaC23H33NO6
Molecular Weight419.52 g/mol
Exact Mass419.23
IUPAC Name6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(CN(C)C)c2C1
InChIInChI=1S/C23H33NO6/c1-14(27)8-21(29)19(13-26)16(6-7-25)9-15-10-18-17(12-24(2)3)4-5-20(28)23(18)22(30)11-15/h4-5,15-16,19,25-26,28H,6-13H2,1-3H3
InChIKeyXUYMXECNMRJQIU-UHFFFAOYSA-N
XLogP1.74
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
The IUPAC name of 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (CID 118083389) is 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.
What is the SMILES notation for 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
The canonical SMILES for 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(CN(C)C)c2C1.
What is the InChIKey of 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
The InChIKey is XUYMXECNMRJQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO6/c1-14(27)8-21(29)19(13-26)16(6-7-25)9-15-10-18-17(12-24(2)3)4-5-20(28)23(18)22(30)11-15/h4-5,15-16,19,25-26,28H,6-13H2,1-3H3.
What are the key properties of 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione has a molecular weight of 419.52 g/mol, XLogP of 1.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-[(dimethylamino)methyl]-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is sourced from PubChem (CID 118083389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).