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

C31H42N2O7 — CID 118083397

IUPAC6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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)c(-c3ccc(CN4CCCC4)o3)cc(N(C)C)c2C1
InChIInChI=1S/C31H42N2O7/c1-19(36)12-27(37)25(18-35)21(8-11-34)13-20-14-23-26(32(2)3)16-24(31(39)30(23)28(38)15-20)29-7-6-22(40-29)17-33-9-4-5-10-33/h6-7,16,20-21,25,34-35,39H,4-5,8-15,17-18H2,1-3H3
InChIKeyQSXGGSNOAITTKJ-UHFFFAOYSA-N
MW554.68 g/mol
LogP3.60
Rot. Bonds13

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

6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (PubChem CID 118083397) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione.

Molecular Properties

Compound Name6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione
PubChem CID118083397
Molecular FormulaC31H42N2O7
Molecular Weight554.68 g/mol
Exact Mass554.30
IUPAC Name6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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)c(-c3ccc(CN4CCCC4)o3)cc(N(C)C)c2C1
InChIInChI=1S/C31H42N2O7/c1-19(36)12-27(37)25(18-35)21(8-11-34)13-20-14-23-26(32(2)3)16-24(31(39)30(23)28(38)15-20)29-7-6-22(40-29)17-33-9-4-5-10-33/h6-7,16,20-21,25,34-35,39H,4-5,8-15,17-18H2,1-3H3
InChIKeyQSXGGSNOAITTKJ-UHFFFAOYSA-N
XLogP3.60
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
The IUPAC name of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione (CID 118083397) is 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
The canonical SMILES for 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-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)c(-c3ccc(CN4CCCC4)o3)cc(N(C)C)c2C1.
What is the InChIKey of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
The InChIKey is QSXGGSNOAITTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O7/c1-19(36)12-27(37)25(18-35)21(8-11-34)13-20-14-23-26(32(2)3)16-24(31(39)30(23)28(38)15-20)29-7-6-22(40-29)17-33-9-4-5-10-33/h6-7,16,20-21,25,34-35,39H,4-5,8-15,17-18H2,1-3H3.
What are the key properties of 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione?
6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione has a molecular weight of 554.68 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[8-(dimethylamino)-5-hydroxy-4-oxo-6-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-2,3-dihydro-1H-naphthalen-2-yl]methyl]-8-hydroxy-5-(hydroxymethyl)octane-2,4-dione is sourced from PubChem (CID 118083397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).