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

C32H42N2O6 — CID 118083402

IUPAC8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(CN4CCN(C)CC4)cc3)c2C1
InChIInChI=1S/C32H42N2O6/c1-21(37)15-30(39)28(20-36)25(9-14-35)16-23-17-27-26(7-8-29(38)32(27)31(40)18-23)24-5-3-22(4-6-24)19-34-12-10-33(2)11-13-34/h3-8,23,25,28,35-36,38H,9-20H2,1-2H3
InChIKeySCTHYNOXUWMJDE-UHFFFAOYSA-N
MW550.70 g/mol
LogP3.10
Rot. Bonds12

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

8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (PubChem CID 118083402) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione.

Molecular Properties

Compound Name8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
PubChem CID118083402
Molecular FormulaC32H42N2O6
Molecular Weight550.70 g/mol
Exact Mass550.30
IUPAC Name8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione
SMILESCC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(CN4CCN(C)CC4)cc3)c2C1
InChIInChI=1S/C32H42N2O6/c1-21(37)15-30(39)28(20-36)25(9-14-35)16-23-17-27-26(7-8-29(38)32(27)31(40)18-23)24-5-3-22(4-6-24)19-34-12-10-33(2)11-13-34/h3-8,23,25,28,35-36,38H,9-20H2,1-2H3
InChIKeySCTHYNOXUWMJDE-UHFFFAOYSA-N
XLogP3.10
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The IUPAC name of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione (CID 118083402) is 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-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-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The canonical SMILES for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is CC(=O)CC(=O)C(CO)C(CCO)CC1CC(=O)c2c(O)ccc(-c3ccc(CN4CCN(C)CC4)cc3)c2C1.
What is the InChIKey of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
The InChIKey is SCTHYNOXUWMJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-21(37)15-30(39)28(20-36)25(9-14-35)16-23-17-27-26(7-8-29(38)32(27)31(40)18-23)24-5-3-22(4-6-24)19-34-12-10-33(2)11-13-34/h3-8,23,25,28,35-36,38H,9-20H2,1-2H3.
What are the key properties of 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione?
8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione has a molecular weight of 550.70 g/mol, XLogP of 3.10, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-(hydroxymethyl)-6-[[5-hydroxy-8-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]octane-2,4-dione is sourced from PubChem (CID 118083402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).