3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione

C27H33NO5 — CID 170029225

IUPAC3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione
SMILESCC(=O)CCC(C(C)=O)c1coc2ccc3cc(OCCN4CCC(C)(O)CC4)ccc3c12
InChIInChI=1S/C27H33NO5/c1-18(29)4-7-22(19(2)30)24-17-33-25-9-5-20-16-21(6-8-23(20)26(24)25)32-15-14-28-12-10-27(3,31)11-13-28/h5-6,8-9,16-17,22,31H,4,7,10-15H2,1-3H3
InChIKeyQWQMWKIGUKWOKN-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.85
Rot. Bonds9

About 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione

3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione (PubChem CID 170029225) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione
PubChem CID170029225
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione
SMILESCC(=O)CCC(C(C)=O)c1coc2ccc3cc(OCCN4CCC(C)(O)CC4)ccc3c12
InChIInChI=1S/C27H33NO5/c1-18(29)4-7-22(19(2)30)24-17-33-25-9-5-20-16-21(6-8-23(20)26(24)25)32-15-14-28-12-10-27(3,31)11-13-28/h5-6,8-9,16-17,22,31H,4,7,10-15H2,1-3H3
InChIKeyQWQMWKIGUKWOKN-UHFFFAOYSA-N
XLogP4.85
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione with MolForge

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Related Compounds

ethyl 2-[7-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzo[e][1]benzofuran-1-yl]acetate
CID 166788149
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzenesulfonamide
CID 80702716
(3R)-3-[7-[3-(4-methylpiperazin-1-yl)propoxy]benzo[e][1]benzofuran-1-yl]piperidine-2,6-dione
CID 160897263
(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione
CID 166645490
N-methyl-4-[7-[2-(oxan-4-ylamino)ethoxy]benzo[e][1]benzofuran-1-yl]-5-oxopentanamide
CID 170030099
(4R)-4-[7-(3-pyrrolidin-1-ylpropoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 157406757
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469
(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516260
bis(carbon dioxide);1-propylbenzo[e][1]benzofuran-7-ol;1-[2-(1-propylbenzo[e][1]benzofuran-7-yl)oxyethyl]pyrrolidine;4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1]benzofuran-1-yl]cyclohexane-1,3-dione
CID 160754121
4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
CID 107404531

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione?
The IUPAC name of 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione (CID 170029225) is 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione.
What is the SMILES notation for 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione?
The canonical SMILES for 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione is CC(=O)CCC(C(C)=O)c1coc2ccc3cc(OCCN4CCC(C)(O)CC4)ccc3c12.
What is the InChIKey of 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione?
The InChIKey is QWQMWKIGUKWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-18(29)4-7-22(19(2)30)24-17-33-25-9-5-20-16-21(6-8-23(20)26(24)25)32-15-14-28-12-10-27(3,31)11-13-28/h5-6,8-9,16-17,22,31H,4,7,10-15H2,1-3H3.
What are the key properties of 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione?
3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione has a molecular weight of 451.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]heptane-2,6-dione is sourced from PubChem (CID 170029225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).