6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C17H15NO3 — CID 118952573

IUPAC6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2c(C3CCNCC3)ccc3cccc1c23
InChIInChI=1S/C17H15NO3/c19-16-13-3-1-2-11-4-5-12(10-6-8-18-9-7-10)15(14(11)13)17(20)21-16/h1-5,10,18H,6-9H2
InChIKeyQKCOHHYJEHWKGQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.62
Rot. Bonds1

About 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 118952573) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID118952573
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2c(C3CCNCC3)ccc3cccc1c23
InChIInChI=1S/C17H15NO3/c19-16-13-3-1-2-11-4-5-12(10-6-8-18-9-7-10)15(14(11)13)17(20)21-16/h1-5,10,18H,6-9H2
InChIKeyQKCOHHYJEHWKGQ-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 118952573) is 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is O=C1OC(=O)c2c(C3CCNCC3)ccc3cccc1c23.
What is the InChIKey of 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is QKCOHHYJEHWKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16-13-3-1-2-11-4-5-12(10-6-8-18-9-7-10)15(14(11)13)17(20)21-16/h1-5,10,18H,6-9H2.
What are the key properties of 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 281.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperidin-4-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 118952573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).