(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione

C28H31NO5 — CID 166645490

IUPAC(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione
SMILESO=C1CCC(c2coc3ccc4cc(OCCN5CCC(O)CC5)ccc4c23)C(=O)C2C[C@@H]2C1
InChIInChI=1S/C28H31NO5/c30-19-7-9-29(10-8-19)11-12-33-21-3-5-22-17(14-21)1-6-26-27(22)25(16-34-26)23-4-2-20(31)13-18-15-24(18)28(23)32/h1,3,5-6,14,16,18-19,23-24,30H,2,4,7-13,15H2/t18-,23?,24?/m0/s1
InChIKeyXZCJXXBHRWBHJR-BIOCXDLKSA-N
MW461.56 g/mol
LogP4.46
Rot. Bonds5

About (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione

(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione (PubChem CID 166645490) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione.

Molecular Properties

Compound Name(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione
PubChem CID166645490
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione
SMILESO=C1CCC(c2coc3ccc4cc(OCCN5CCC(O)CC5)ccc4c23)C(=O)C2C[C@@H]2C1
InChIInChI=1S/C28H31NO5/c30-19-7-9-29(10-8-19)11-12-33-21-3-5-22-17(14-21)1-6-26-27(22)25(16-34-26)23-4-2-20(31)13-18-15-24(18)28(23)32/h1,3,5-6,14,16,18-19,23-24,30H,2,4,7-13,15H2/t18-,23?,24?/m0/s1
InChIKeyXZCJXXBHRWBHJR-BIOCXDLKSA-N
XLogP4.46
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione?
The IUPAC name of (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) is (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione.
What is the SMILES notation for (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione?
The canonical SMILES for (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione is O=C1CCC(c2coc3ccc4cc(OCCN5CCC(O)CC5)ccc4c23)C(=O)C2C[C@@H]2C1.
What is the InChIKey of (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione?
The InChIKey is XZCJXXBHRWBHJR-BIOCXDLKSA-N. The full InChI is InChI=1S/C28H31NO5/c30-19-7-9-29(10-8-19)11-12-33-21-3-5-22-17(14-21)1-6-26-27(22)25(16-34-26)23-4-2-20(31)13-18-15-24(18)28(23)32/h1,3,5-6,14,16,18-19,23-24,30H,2,4,7-13,15H2/t18-,23?,24?/m0/s1.
What are the key properties of (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione?
(8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione has a molecular weight of 461.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]benzo[e][1]benzofuran-1-yl]bicyclo[6.1.0]nonane-2,6-dione is sourced from PubChem (CID 166645490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).